Method for analysing metabolites

Abstract

Described is a method for analysing the metabolites of a biological sample which comprises quantitatively determining one or more metabolites in said sample in a way that said quantitative determination resolves isotopic mass differences within one metabolite, said method being characterized in that the sample comprises or is derived from a cell which has been maintained under conditions allowing the uptake of an isotopically labeled metabolizable compound so that the metabolites in said cell are saturated with the isotope with which said metabolizable compound is labeled. This method may further comprise, prior to quantitative determining the metabolites, combining the biological sample (i.e. the first biological sample) with a second biological sample in which the metabolites are not isotopically labeled or are isotopically labeled differently from the first biological sample; and determining in said biological samples the relative quantity of metabolites which differ by their isotopical label. Furthermore described is a set of isotopically labeled metabolites obtainable by applying this method, as well as kits facilitating the application of this method and corresponding uses.

Description

The present application relates to a method for analysing the metabolites of a biological sample which comprises quantitatively determining one or more metabolites in said sample in a way that said quantitative determination resolves isotopic mass differences within one metabolite, said method being characterized in that the sample comprises or is derived from a cell which has been maintained under conditions allowing the uptake of an isotopically labeled metabolizable compound so that the metabolites in said cell are saturated with the isotope label. This method may further comprise, prior to quantitatively determining the metabolites, combining the biological sample (i.e. the first biological sample) with a second biological sample in which the metabolites are not isotopically labeled or are isotopically labeled differently from the first biological sample; and determining in said biological samples the relative quantity of metabolites which differ by their isotopical label. The present invention also relates to sets of isotopically labeled metabolites obtainable by applying this method, as well as to kits facilitating the application of this method and to corresponding uses.

The present invention belongs to the field of metabolome analyses, also referred to as metabolic profiling, i.e. the quantitative analyses of metabolites in a biological sample with the aim to investigate the state of organisms in particular with respect to biochemical regulatory networks. In the prior art, the metabolome, besides the proteome, transcriptome and genome, has become the fourth cornerstone of biological systems analyses. Only metabolome analyses allows insight into nutrient use, biosynthetic capacity of organisms, signalling and communication mediated via low molecular weight compounds and biochemical adaptive processes. Therefore profiling analyses of relative changes of all metabolites within an organism is in demand for a true biological systems analysis.

Metabolome analyses are still in early development inter alia because, in contrast to genome, transcriptome and proteome analyses, metabolome analyses has to deal with a highly diverse range of chemicals covering substances from small molecular weight volatiles up to polymers. Conventionally, different and specialised analytical platforms are used in order to analyse these different classes of compounds. Meanwhile, universally applicable analytical platforms have been developed for complex mixtures of compounds. These exploit molecular mass and chromatographic retention in so-called hyphenated technologies, like GC-MS, HPLC-MS or MALDI-TOF. Bench-top gas chromatography coupled to mass spectrometry (GC-MS) was the first technology platform proposed for large-scale metabolome analyses (Trethewey, 1999). The choice of this hyphenated technology took into regard the ideal combination of unsurpassed chromatographic separation with high selectivity, sensitivity, and dynamic range of quantitative mass detection. Moreover, both GC and electron impact ionisation (El) mass spectrometry exhibit only minor matrix effects as compared to other MS techniques, as for example matrix assisted laser desorption/ionisation-time of flight (MALDI-TOF) (Guo, 2002) mass spectrometry or liquid chromatography coupled to mass detection (HPLC-MS) (Matuszewski, 2003). High reproducibility of the GC-MS analyses of metabolites, which routinely uses methoxyamine hydrochloride (MEOX) and N-methyl-N-(trimethylsilyl)-trifluoroacetamide (MSTFA) reagents, allowed metabolite profiling based on external quantification of respective methoxyamine (MX) and trimethylsilyl (TMS) derivatives (Fiehn, 2000a; Roessner, 2000; Roessner, 2001). The scope of metabolites covered is, however, limited (1) by the required volatility of metabolites or stable chemical derivatives of unstable metabolites, and (2) by the distribution of metabolite concentrations within each type of sample. The maximum sample load of any multi-parallel chemical analyses is determined by the predominating metabolites. GC-MS metabolite profiles have an enormous dynamic range of 4 to 5 orders of magnitude. The upper limit of quantification is set by the requirement for surplus chemical reagent and by peak deformation effects due to chromatographic overloading. Thus, biological matrices devoid of single predominant metabolites promise best potential for highly complex multi-parallel analyses (Fiehn, 2000a; Roessner, 2000).

Two main strategies are conceivable toward a more comprehensive metabolome analyses: (1) the choice of other analytical techniques which may supplement GC-MS analyses, and (2) the application of pre-fractionation and concentration techniques for the enrichment of trace compounds. However, both strategies are currently highly limited. Supplementary MS techniques, as for example MALDI-TOF-MS or HPLC-MS, are subject to strong interferences, which result from the changing compositions of complex biological matrices. These so-called matrix effects may lead even to complete suppression of ionisation and response signal (Matuszewski, 2003; Guo, 2002). On the other hand, most pre-fractionation and concentration techniques result in high or highly variable losses of metabolites.

These drawbacks preventing the use of potentially more powerful MS techniques in metabolite profiling studies may at least in part be overcome by including internal standards into the metabolite analyses. Indeed, a thorough quantitative standardisation for as many as possible measured metabolites is required. This would make it possible to extend the scope of metabolite profiling to such techniques, because it would allow an exact quantification of the metabolite levels for which a standard is available. From investigations on metabolic fluxes, it is known that metabolites can be labeled in vivo with a stable isotope (Wittmann, 2002). However, flux analyses are generally confined to the investigation of very limited biochemical pathways and do not cover metabolites in the breadth as is normally required for metabolic profiling. Consequently, the substrate compounds which are used in such studies in order to label cells with a stable isotope are typically very specific to the particular biochemical pathway to be analysed. Their production is expensive because it requires specific and time-consuming chemical syntheses.

To summarize, a practicable approach for establishing a quantitative standard for use in metabolite profiling is not in sight in the prior art. This is mainly explained by the diversity of compound classes to which metabolites may belong and by the fact that most of the metabolites cannot be tagged after extraction as it is possible for the chemically uniform transcripts and proteins (see, e.g., Gygi, 1999).

Thus, the technical problem underlying the present invention is the provision of means and methods that allow it to improve metabolome analyses by establishing a reliable quantitative standard for as many as possible metabolites in order to broaden the scope of such analyses.

This technical problem is solved by the provision of the embodiments as characterized in the claims.

Accordingly, the present invention relates to a method for analysing the metabolites of a biological sample which comprises quantitatively determining one or more metabolites in said sample in a way that said quantitative determination resolves isotopic mass differences within one metabolite, said method being characterized in that the sample comprises or is derived from a cell which has been maintained under conditions allowing the uptake of an isotopically labeled metabolizable compound so that the metabolites in said cell are saturated with the isotope with which said metabolizable compound is labeled.

The present invention is based on the experiments described in the appended Examples which show that it is possible to label substantially all possible metabolites in vivo. The proof that this principle works has been obtained by labeling yeast cells with U-¹³C-glucose. This work represents the keystone to comprehensive, fully quantitative metabolome profiling and will greatly facilitate future developments within this field. It solved the technical problem of standardisation by differential labeling of metabolites with isotopes. Similar to differential labeling of transcript samples by fluorescent probes or of protein samples by chemical tagging, it is possible in the method of the present invention to tag the metabolome by saturating in-vivo labeling with isotopes. This concept can be extensively exploited for a non-biased sampling of mass spectral metabolite tags (MSTS) and isotopomer ratio (ITR) metabolite profiling. In particular, isotope-saturated extracts produced by the method of the invention may be used as a multiplex mixture of internal standards, where each component of the resulting metabolite profiles will be quantified relative to the respective fully labeled isotopomer (see Example 4 and FIG. 2). It is envisaged that these achievements, in particular the compilation of a first compendium of MSTs which, analogous to ESTs, allows qualitative assessment of the metabolome composition and the demonstration of fully quantitative ITR metabolite profiling, will greatly improve metabolome analyses.

In the prior art, isotope labeling studies are routine approaches used for metabolite flux analyses (Wittmann, 2002; Christensen (1999); Wiechert, 2001. These studies require isotopically labeled compounds, which are expensive and of limited availability. In a conventional flux experiment, a labeled compound is fed to organisms, which are pre-grown on media with ambient isotope distribution (dos Santos, 2003; Lee, 1991) resulting in the labeling of a corresponding specific isotopically labeled metabolizable compound. However, flux studies differ from the method of the invention in that they generally involve partial labeling of the metabolites of a cell. This is explained by the fact that flux studies require partial, i.e. incomplete, labeling. By contrast, the method of the present invention achieves saturating labeling which means a labeling of the metabolites as complete as possible given the degree of labeling in the isotopically labeled metabolizable compound used to label the cell from which the biological sample for analyses is derived (for more detailed definitions see below).

One advantage of the present method is the fact that it introduces an isotopic label at the site which is ideal for metabolome analyses, namely the active biological sample. In prior art technologies, a differential label is often introduced only in the course of chemical analyses such as in the currently prevailing methods for quantitative proteome (Aebersold, 2003) and transcriptome (Duggan, 1999) analyses. These technologies for example involve isotope-coded protein-tagging techniques (Gygi, 1999) and two-colour labeling by fluorescent probes (Schena, 1995; Lockhart, 1996). However, labeling only after extracting the respective compounds from the cell may introduce a bias in the labeling result. Such artefacts are excluded in the method of the invention.

Apart from incorporation of label in the course of chemical analyses, there has been at least one approach to label proteins in vivo. Oda (Proc. Natl. Acad. Sci. USA 96 (1999), 6591-6596) describe whole cell-labeling for proteome analyses using the stable isotope ¹⁵N. However, in vivo isotope labeling of the entire set of metabolites has not been reported in the prior art. In particular, by using ¹³C-labeling of yeast cultures, the present invention demonstrates that combined mass spectral analyses of differentially labeled samples, especially ¹³C-ITR profiles, can be generated. In particular, the experiments underlying the present invention surprisingly show that complete (i.e. saturating) labeling of metabolites could be achieved in yeast cells. The results obtained in the appended Examples are surprising because it could not have been excluded that carbon sources other than the isotopically labeled metabolizable compound (in the examples U-³C-glucose) which are present in the medium could have prevented an efficient broad isotope labeling of the metabolites. It is almost impossible to avoid in the medium the presence of such other carbon sources like for instance essential nutrients, such as vitamins, or auxotrophic markers. The processing of these compounds in the cultured cells could have severely interfered with isotope labeling and thereby prevented the required saturating labeling. However, as is shown in the Example experiments, the lack of labeling in the cell due to the presence of the unlabeled carbon sources in the medium is greatly restricted to the compounds themselves or to direct metabolic products thereof (see Example 1). A mixing of label with unlabeled compounds essentially did not take place. This was surprising and means that in vivo labeling with isotopes can indeed be applied for achieving broad coverage of the metabolites with isotopic labeling.

Another surprising finding was that the presence of isotope label in the metabolites does not substantially influence the distribution of metabolite levels in the sample when it is compared with a metabolite profile obtained from a corresponding unlabeled sample (i.e. a sample, wherein the cells have been fed with nutrients in which the isotopes are present in the naturally occurring, i.e. ambient proportions). This is for example evident from the results depicted in FIG. 2 and described in Example 4. This could not have been expected since it is known that enzymes may discriminate between isotopomers. For instance, such effects are described from plant physiology such as for RUBISCO, CO²-fixation and phosphoenolpyruvate carboxylase (PEPC) (see, e.g., Le Roux-Swarthout, J. Plant Physiol. 157 (2000), 489-493) and from fungi, yeast or other microorganisms, e.g., for, pyruvate decarboxylase (PDC), and the isoprenoid metabolizm (see, e.g., Stivers, Biochem. 32 (1993), 13472-13482; Henn, Appl. Environ. Microbiol. 66 (2000) 4180-4186; Londry, Appl. Environ. Microbiol. 69 (2003), 2942-2949). Thus, it was reasonable to expect that, caused by isotope discrimination, the labeling of metabolites with isotopes would influence the distribution of metabolite levels in the biological sample. But, as it is shown herein, the isotopically labeled metabolites show a distribution that greatly corresponds to that obtained for unlabeled metabolites. This proves suitability of the method of the invention for standardizing metabolite analyses.

The experimental results summarized in the following show that the method of the invention may become an indispensable tool for the future development of metabolite profiling.

The present invention is herein exemplified in experiments using a Saccharomyces cerevisiae model which was subjected to saturating in vivo stable isotope labeling by growing on an exclusive ¹³C-source (see, e.g., FIGS. 1 and 9). The in vivo labeling of metabolites in yeast generates isotopomer tags which could be differentially detected by mass spectrometry. When applied as internal quantitative standard, isotope-labeled compounds may facilitate a meaningful quantitative analyses if for example two samples, the one being saturatingly labeled and the other not being labeled (i.e. having ambient isotope abundances) are compared and the relative ratio between each isotopomer tag and the corresponding unlabeled metabolite is determined. Interestingly, this working principle may even facilitate those mass spectral technologies such as MALDI-TOF-MS which are prone to matrix suppression effects and high variability and which therefore hitherto were not applied for quantitative metabolite profiling analyses. An example of successfully using the method of the invention by applying MALDI-TOF-MS is presented herein (Example 9 and FIG. 9). This means that the method described herein may allow to extend multi-parallel metabolite profiling in principle at least to all mass spectrometry-based technologies.

A further advantage of the method of the invention over conventional metabolome analyses is that it allows an immediate proof of the metabolic origin of any mass spectral tag which is detected in biological samples. While protein and mRNA sequence diversity provides information about the source species by the sequence information contained therein, the origin is not immanent in metabolite structure per se, except for the subset of species-specific secondary metabolites. However, as soon as a pair of labeled and non-labeled MSTs is found, chemical artefacts or laboratory contaminations can immediately be ruled out.

In addition, mass shifts allow a direct insight into the number of carbon atoms present within each compound or fragment. This property of the method of the invention increases the insight into the chemistry of those MSTs the chemical nature of which is unknown and may support the identification of MSTs by other techniques (Table 3).

In analogy to expressed sequence tags (ESTs), identfied and non-identified MSTs may be used as a highly useful tool to characterise the metabolome of any biological sample. Again in analogy to tools for sequence comparison, MSTs can easily be identified by matching of mass spectral fragmentation and chromatographic retention. Furthermore, clustering technologies allow a meaningful classification of MSTs (FIG. 4) (Wagner, 2003).

As a further advantageous property, the method of the invention allows a fast investigation of the precision of analytical methods which are being developed for metabolite profiling. In addition, it makes quantitatively standardized metabolome analyses accessible to biological samples which are obtained by pre-purification and enrichment of fractions of the total metabolite extract taken from a biological sample, for instance in order to detect trace metabolites. In the prior art, such samples fall below the detection limits of conventional GC-MS profiling. The possibility of the method of the invention to quantitatively determine minor amounts of metabolites facilitates to conduct metabolite co-response analyses which may provide direct information about quantitative metabolite interactions in biological systems. Such interactions may be expected based on theoretical considerations (Steuer, 2003). Observed metabolite co-responses may be uncoupled or may follow linear functions. Metabolite co-response may be either constitutive or conditional with respect to the set of experiments under investigation. In Example 8, metabolite co-response analyses applying the method of the invention are described. Accordingly, metabolite co-responses may best be discovered and judged by a set of different distance measures, among which the Euclidian distance is least indicative (FIG. 6). Metabolite interactions may reflect canonical pathway definitions (FIG. 7), but may also allow to discover cross-pathway interactions (FIG. 8). Investigations into these interactions are highly valuable, because they can provide insights into common mechanisms of metabolic control. However, to date, such analyses are restricted due to the limited coverage of metabolome data. Based on the extension of metabolite data mining that is now possible by applying the method of the invention, for instance because of the possibility to exploit MALDI-TOF for quantitative determination of metabolite levels on a broad scale, it is conceivable that the present invention will further the development of quantitative metabolome analyses, in particular towards trace compounds and general co-factors.

As it is explained above, the present invention belongs to the field of the metabolic profiling or metabolome analyses. This means that the method of the invention is of use for quantitatively determining one or more metabolites in a biological sample. The term “quantitative determining” refers to the determination of the relative or absolute amount of each analyzed metabolite in the sample. Generally, such a determination leads to a so-called metabolite profile pertaining to the respective biological sample. Such metabolite profiling approaches have been carried out in many laboratories and therefore belong to the prior art.

Since isotopic labeling is applied in the method of the invention, it is necessary that the technique used to quantitatively determine the metabolites resolves isotopic mass differences as they may occur within one metabolite. Compounds that differ from one another only by one or more isotopes incorporated into the chemical structure are generally referred to as “isotopomers”. The technique used to detect the metabolites must therefore be capable of discriminating between two compounds that differ in their mass by as little as one relative atomic mass. Corresponding techniques are known to the skilled practitioner and described in the literature. They involve different kinds of mass spectrometry or NMR, as is described in further detail further below.

The term “isotopic labeling” is to be understood to refer to compounds that are labeled with an isotope that is not the main isotope of the element of said isotope. “Labeled” means in this context to have a significantly and, for detection purposes, usefully increased proportion of the label-isotope as compared to the abundance of said isotope occurring in nature, preferably the proportion of the label-isotope is increased to at least 80%, more preferably to at least 90% and even more preferably to at least 95% and most preferred to at least 99% of the total of all isotopes of the respective element. The term “isotopic labeling” furthermore preferentially refers to compounds in which the label-isotope is present in the above-mentioned proportion at each possible position within the chemical structure of the compound. However, partial labeling of compounds may also be of use in the context of the present invention. Such applications require that means of correction for the proportion of residual non-labeled isotopomers are applied. In this case, labeling needs to be saturating, i.e. the proportions of isotopomers for each metabolite needs to be constant in the labeled sample, so that the isotopomer proportions can be determined in a control experiment and used for mathematical correction of the metabolite profiling results. Preferably, the isotopically labeled metabolizable compound used in order to label the cell contains of the respective element only the label-isotope (in the proportion that is technically feasible) as it is the case with U-¹³C-glucose where all six carbon atoms are the ¹³C isotope.

The method of the present invention is characterized in that the sample comprises or is derived from a cell which has been maintained under conditions allowing the uptake of an isotopically labeled metabolizable compound so that the metabolites in said cell are saturated with the isotope with which said metabolizable compound is labeled.

It is a critical feature of the method of the invention that the metabolites are saturated with the isotopic labeling. “Saturated” (or “saturating labeling”) means that the metabolites in the cell or the biological sample derived therefrom contain an amount of isotope label that substantially corresponds to the amount of label in the metabolizable compound taken up by the cell in order to label it, and that substantially all of the metabolites to be analyzed contain the isotope label. In particular, “saturating labeling” refers to an amount of labeling of the metabolites to be analyzed so that these metabolites overall contain at least 50%, preferably at least 70%, more preferably at least 80%, still more preferably at least 90% and most preferably at least 95% of the amount of isotopic label as present in the isotopically labeled metabolizable compound. The term “substantially all of the metabolites to be analyzed contain the isotope label” means that at least 70%, preferably at least 80%, more preferably at least 90%, still more preferably at least 95% and most preferably at least 98% of the metabolites to be analyzed are labeled, i.e. differ by at least one relative atomic mass from the corresponding unlabeled counterpart. Preferably, substantially all of the metabolites to be analyzed contain the isotope label if at least 20, more preferably at least 50, still more preferably at least 100, even more preferably at least 150 and most preferably at least 200 or even at least 300 metabolites of the biological sample to be analyzed contain the isotopic label.

Exceptions to the labeling to saturation may be tolerated, however, should be taken into account when analysing the metabolite data obtained. Non-labeled metabolites may be present in the biological sample when, in addition to the isotopically labeled metabolizable compound, other compounds, for example essential nutrients like metabolizable compound, other compounds, for example essential nutrients like vitamins or auxotrophy markers, have been provided to the cell via the culture medium and these compounds do not contain the isotope label. Therefore, it may happen that cells which are labeled to saturation contain unlabeled metabolites which are these other compounds or metabolic products thereof.

The number and selection of metabolites analyzed in the method of the invention depends on the goal to be achieved by carrying out the method of the invention. It is typical for metabolic profiling like the method of the invention to aim at quantitatively determining an as large as possible subset of metabolites in order to obtain as much as possible metabolite data. Here, the possibility to label in principle each metabolite by the method of the invention is a big advantage over prior art approaches because it provides a quantitative standard for each metabolite to be analyzed.

Accordingly, in a preferred embodiment of the method of the invention, at least 20, more preferably at least 50, still more preferably at least 100, even more preferably at least 150 and most preferably at least 200 or even at least 300 metabolites are quantitatively determined.

The term “metabolite” refers to any substance within a cell or produced by a cell, including secreted substances, which can be quantitatively determined by applying the method of the invention, that is for which suitable techniques for determining the amount are available. Preferably, these substances are not macromolecules (i.e. biopolymers) such as DNA, RNA or proteins. Particularly preferred are metabolites with a low molecular weight preferably the metabolites have a molecular weight of not more than 4000 Da, preferably not more than 2000 Da, more preferably not more than 1000 Da. Typically, the metabolites to be analyzed may belong to the following, non-limiting list of compounds: carbohydrates (e.g. sugars, oligo- and polysaccharides such as polyglucans as for example starch or polyfructans), sugar alcohols, amines, polyamines, amino alcohols, aliphatics, aliphatic alcohols, amino acids, lipids, fatty acids, fatty alcohols, organic acids, organic phosphates, organic ions, other inorganic ions bound to metabolites, nucleosides, nucleotides, sugar nucleotides, purines, pyrimidines, such as adenine and uracil, sterols, terpenes, terpenoids, flavons and flavonoids, glucosides, carotenes, carotenoids, cofactors, ascorbate, tocopherol, vitamins, polyols, organic amines and amides such as ethanol amine and urea and/or heterocyclic compounds such as nicotinic acid.

As is evident from the appended Examples, the method of the invention also involves analysing metabolites of which the chemical nature is unknown. However, metabolites (herein also-referred to as “mass spectral metabolite tags” or “MSTs”) of unknown chemical nature may nevertheless provide informative data on the biological sample analysed. It is clear that, if a metabolite of unknown chemical nature is revealed by carrying out the method of the invention to have an interesting property or diagnostic value or characteristic behaviour, this metabolite may be further characterized by applying suitable analytical methods known in the art.

In a particularly preferred embodiment, the method of the invention refers to the quantitative determination of metabolites comprising sugars, sugar alcohols, organic acids, amino acids, fatty acids, vitamins, sterols, organic phosphates, polyamines, polyols, nucleosides, purines, pyrimidines, adenine, uracil, organic amines and amides such as ethanol amine and urea and/or heterocyclic compounds such as nicotinic acid.

The isotope used for in vivo labeling in connection with the present invention may be selected among available isotopes that may be suitable for applying the method of the invention. As a preferred selection, a skilled person may use an isotope for which corresponding isotopically labeled. metabolizable compounds are available, in particular commercially available. As a further preferred choice, isotopes for use in the method of the invention should be such that they do not harm viability of the cells from which the biologically sample for analyses is taken Or that they do not interfere with the metabolizm such as by influencing the activity of metabolic enzymes. In this regard, it is thus preferred to use stable isotopes rather than radioactive ones. As a further aspect, one should take into account that elements such as carbon or hydrogen are preferred over elements that are present in metabolites more rarely in order to cover the metabolites of a cell by in vivo labeling as completely as possible. Particularly preferred isotopes are ¹³C, ¹⁵N, ¹⁸O and ²H, with particular preference of ¹³C.

The label-isotope is incorporated into the cells from which the biological sample for analyses is taken by maintaining the cell under conditions allowing the uptake of said compound. This means that the compound should be one that is readily taken up by the cells and that is also readily metabolized so that it is ensured that saturation with the isotopic label can be achieved. Depending on the kind of cells or organism to be labeled, the label may for example be provided by feeding cultured cells such as yeast cells or mammalian cells with a nutrient, e.g. a carbon source if the label is ¹³C. If the cells to be labeled are within a multicellular organism, the label may be incorporated by subjecting the labeled metabolizable compound through the substrate (e.g. the water) if it is a plant or by injecting the labeled compound into it if the organism is an animal, for instance a vertebrate, in particular a mammal.

As the isotopically labeled metabolizable compound, substances should be used that provide for an effective uptake of the label by the cell. Preferably, the compound may be totally labeled with the isotope (i.e. no atom of the respective element in the compound is of another isotope than the label-isotope). Corresponding labeled compounds may be available from commercial suppliers such as those mentioned in the Examples. Particularly preferred isotopically labeled metabolizable compounds are U-¹³C-glucose, ²H₂O, H₂¹⁸O, U-¹³C acidic acid, ¹³C carbonate and ¹³C carbonic acid.

The term “biological sample” encompasses any amount of material comprising cells or derived from a cell that is susceptible to the method of the invention. In the present context, the term “cell” refers to any conceivable living entity that is capable of being in vivo-labeled according to the teachings of the present invention. Accordingly, the method may be applied to any type of cell, prokaryotic or eukaryotic cells, viral particles, wild-type or transformed, transduced or fused cells, or derivatives thereof such as membrane preparations, liposomes and the like. The cells may furthermore be part of a tissue, an organ or a complete organism such as a plant or an animal. The cells may be in a naturally occurring form or in a man-made form such as in a cultured form, e.g. cell culture, protoplast culture, tissue culture or the like.

The term “derived” used in connection with characterizing the biological sample means any kind of measures a skilled person may apply in order to modify the labeled cells or the direct environment of the cells, wherein the “direct environment” is characterized by the presence of at least one metabolite produced by the cells, in order to prepare a sample for use in quantitatively determining the metabolites contained therein by applying the method of the invention. Such measures may for example involve typical sample preparation or extraction techniques common to those skilled in the art. The direct environment may for example be the extracellular space around a cell, the apoplast, the cell wall, the interstitial space or the culture medium. Furthermore, the biological sample derived from a cell may be a certain part of the cell, for example certain cellular compartments such as plastids, mitochondria, the nucleus, vacuoles etc. In a preferred embodiment of the present invention, the biological sample comprises yeast cells or plant cells.

A “biological sample” in the context of the present invention can for instance be fresh material such as a tissue explant, a body fluid or an aliquot from a bacterial or cell culture, preferably deprived of the culture medium, that may be directly subjected to extraction. On the other hand, samples may also be stored for a certain time period, preferably in a form that prevents degradation of the metabolites in the sample. For this purpose, the sample may be frozen, for instance in liquid nitrogen, or lyophilized. The samples may be prepared according to methods known to the person skilled in the art and as described in the literature. In particular, the preparation should be. carried out in a way suitable to the respective detection technique applied. Furthermore, care should be taken that the respective compounds to be analyzed are not degraded during the extraction process. Biological samples for metabolite analyses may for example be prepared according to procedures described in Roessner (2000).

In a further preferred embodiment, the method of the invention further comprises fractionating or purifying the biological sample so that the sample contains a subset of the metabolites contained in the cell from which the sample is derived.

By this additional fractionation and/or purification step, it is for example possible to select low abundant metabolites out of the whole pool of metabolites whereby, without this step, these metabolites might not be detectable for example because their signals are superimposed with strong signals of highly abundant metabolites. In prior art metabolite profiling methods, such a fractionation or purification would cause the loss of the quantitative relationship to other metabolites which would render the quantification of low abundant metabolites nearly impossible. This problem has been overcome by the present invention since the isotopically labeled metabolites serve as a quantitative standard that may be co-fractionated/-purified with the non-labeled metabolites.

The fractionation and/or purification may be carried out according to standard procedures known in the art. It is clear that preferably procedures should be used that do not or at least only to a low tolerable degree change the distribution of the metabolites in the sample.

The quantitative determination of metabolites in a biological sample may be carried out by any known suitable method that can resolve mass differences within one metabolite. This may involve various nuclear magnet resonance (NMR) and mass spectrometry (MS) techniques that are known to a person skilled in the art, whereby mass spectrometry is preferred in the context of the present invention. Different suitable NMR and MS techniques are for instance described in Wittmann (Adv. Biochem. Engin. Biotechnol. 74 (2002), 39-64) and Szyperski (Q. Rev. Biophys. 31 (1998), 41-106). Preferred set ups for MS techniques for use in the present invention involve the combination of MS with gas chromatography (GC) as it is routinely used in state-of-the-art metabolite analyses, such as GC-MS described in the appended Examples.

In cases of ambiguous fragment interpretation, analyses using GC-MS-MS or corresponding MS tandem arrangements may support the identification of isotopomer fragment pairs. For example, GC-MS systems supplied with ion trap technology allow the selection of individual primary fragments and subsequent secondary mass spectral fragmentation (Birkemeyer, 2003; Mueller, 2002). These MS-MS mass spectral fingerprints may allow an unequivocal identification of corresponding primary ions.

The determination of the amount of metabolites of interest can be done according to well-known techniques known in the prior art and familiar to the person skilled in the art. Preferably, techniques are applied that allow the identification and quantification in one step and, advantageously, are suited to record the respective metabolites contained in the sample in a comprehensive manner.

Further methods for quantitatively determining the metabolites for use in accordance in the present invention include liquid chromatography/mass spectrometry (LC/MS), the use of radioactivity in connection with suitable methods known to the skilled person, thin layer chromatography (TLC), capillary electrophoresis (CE), direct injection MS, flow injection MS, MS/MS, MS/MS/MS, and further combinations of MS steps (MSn), fourier transform ion mass spectrometry (FT/MS), gel permeation chromatography (GPC), TLC, CE, HPLC, GPC, any other chromatographic or electrophoretic technique or any mass spectrometric technique which is hyphenated in-line or off-line to mass spectrometry. If appropriate, any of the above methods may be combined.

An exemplary non-biased analyses is described in Fiehn (2000b). In this study, of different plant mutants, 326 distinct compounds (ranging from primary polar metabolites to sterols) were detected and relatively quantified, including both identified and non-identified compounds, by applying GC/MS analyses. Another example of a GC/MS analyses that can be applied in the method of the invention has been described by Roessner (2001), Where it was used for comprehensively studying the metabolizm in potato tubers.

In a particularly preferred embodiment of the method of the invention, the mass spectrometry used is matrix-assisted laser desorption ionisation/time-of-flight (MALDI-TOF) mass spectrometry.

This embodiment makes use of the surprising finding that the saturating in vivo labeling achieved by the method of the invention makes it possible to obtain quantitative metabolite profile data.

It is furthermore preferred that the method of the invention as described hereinabove involves that the metabolites are chromatographically separated prior to quantitative determination.

This preferred embodiment refers to the chromatographic separation which has already been described above by referring to the particularly preferred example of using gas chromatography in settings such as GC-MS or GC-MS-MS. Other suitable chromatography methods such as HPLC, RP-HPLC, ion-exchange HPLC, GPC, capillary electrophoresis, electrophoresis, TLC, chip-base micro-fluidic separation, affinity-interaction chromatography using antibodies or other ligand-specific binding domains may also be used in this regard.

In another preferred embodiment, the method of the invention further comprises the step of introducing external standards for one or more of the quantitatively determined metabolites.

The introduction of external standards or standard dilution series allows the determination of metabolite concentrations in absolute terms. By contrast, embodiments of the method of the invention in which no external standards or standard dilution series are applied allow the exact quantification in relative terms, i.e. concentration changes observed relative to reference quantities as observed in experimental control samples. The introduction of external standards and the provision of such standards may be carried out as described in the literature and as is known by the person skilled in the art.

As has been mentioned above, the method of the invention includes the quantitative determination of metabolites the chemical nature of which is yet unknown. Accordingly, in a preferred embodiment, this method further comprises the step of identifying one or more of the metabolites which are quantitatively determined. This identification may be carried out by analytical methods known to the skilled practitioner and described in the literature.

In a particularly preferred embodiment, this identification comprises identification by secondary fragmentation.

Secondary fragmentation techniques may be carried out by methods known in the prior art; in particular by GC-MS-MS or other MSⁿ techniques. Separate recording and subsequent comparison of chemical intermediates from MS-MS fragmentation pathways of, e.g., ¹³C isotopomer pairs is highly facilitated by providing the number of carbon atoms present within each observed MS-MS fragment.

In an especially preferred form of this embodiment, identification of the metabolites comprises electron impact ionisation, MS-MS technology and/or post source decay analyses of molecular ions or fragments.

Such techniques are known to a person skilled in the art. In particular, post source decay analyses may be carried out as is described in Example 9 using NADH detection as an example.

In a further preferred embodiment, the method of the invention as described above may be carried out in such a way that the cell to be labeled has been maintained under conditions additionally allowing the uptake of an isotopically unlabeled metabolizable compound and said compound and/or metabolic products thereof are quantitatively determined. Preferably, the uptake of the unlabeled compound takes place when the cell is already saturated with the isotopic label.

Preferably, this embodiment involves comparing the amount determined for the isotopically unlabeled metabolizable compound and/or said metabolic products thereof with the amount obtained by carrying out said method correspondingly, but without the uptake of said unlabeled metabolizable compound.

The present preferred embodiment relates to an application of the present invention which is also referred to as “inverse labeling”. This term refers to an inversion of conventional flux studies (see, e.g., Wittmann, Adv. Biochem. Engin. Biotechnol. 74 (2002), 39-64) in which a labeled metabolite is added to a cell and its fate is traced in order to analyse metabolic pathways. The present preferred embodiment of the invention appears to be feasible because of the high similarity of metabolite profiles from ambient δ¹³C- and ¹³C-saturated yeast cultures (FIG. 2A, B). Moreover, in Example 2, a corresponding experiment is described in which L-lysine was added in unlabeled form to the culture medium after the yeast cells reached saturated ¹³C-labeling. In a further experiment, the enrichment of the non-labeled trace compound nicotinic acid and the incorporation of this moiety into NAD(H) within a ¹³C-saturated yeast metabolome was shown (Example 9).

The present embodiment allows it to achieve results similar to those obtained in conventional flux studies. It allows to utilize the relatively inexpensive supply of substances with ambient δ¹³C composition for biochemical pathway elucidation within the background of a ¹³C-saturated metabolome. But it has the advantage that the specific metabolite the metabolization of which shall be analysed does not need to be provided in labeled form, which often is considerably expensive. Rather, in the method according to the present embodiment, the metabolite to be investigated can be used in the cheaper unlabeled form. A further advantage is the increased versatility of this approach as compared to conventional flux studies since virtually every possible metabolite can be tested for or even more than one metabolite, without being dependent on the availability of the metabolite(s) in labeled form.

In a further preferred embodiment of the above-described method of the invention, one or more proteins and/or transcripts in said sample(s) is/are quantitatively determined and analysed, in addition to metabolites.

This embodiment refers to one of the main aspects in systems biology which aims at combining metabolome data with data obtained from transcriptome and/or proteome analyses in order to obtain a comprehensive pictures of regulatory mechanisms in biological systems. In this context, it is evident that the method of the present invention may, be combined with methods that quantitatively determine transcripts and/or proteins from the same biological system, in particular organism or cells, of which the metabolites are quantitatively analysed in accordance with the method of the invention. Transcriptome and proteome analyses as well as mathematical evaluation and correlation analyses of the data may be conducted by methods described in the prior art. It is contemplated that, preferably, the transcriptome and/or proteome analyses conducted in combination with the metabolome analyses according to the present invention may also benefit from the advantages of in vivo labeling. Thus, if the quantitative determination of transcripts or proteins is done by suitable techniques such as mass spectrometry the transcripts or proteins may be isotopically labeled just as the metabolites and thereby also be used as a quantitative standard.

It is particularly preferred that the preferred embodiment is carried out in such a manner that said metabolites and proteins and/or transcripts are each determined from the same biological sample.

This particularly preferred embodiment is based on a technology described in WO 03/058238 and in Fiehn (Eur. J. Biochem. 270 (2003), 579-588). The method described therein provides data useful for quantitatively analyzing metabolites, proteins and/or RNA in a biological source material, whereby said analyses involves suitable statistical evaluation and correlation analyses on the data obtained. In this method, extracting, identifying and quantifying of at least two compound classes of the group consisting of metabolites, proteins and RNA are each determined from one sample. Accordingly, in the present particularly preferred embodiment, the sample preparation in order to quantitatively determine metabolites and proteins and/or transcripts is carried out by applying the corresponding teachings of WO 03/058238. Thereby, it is especially preferred that (i) the metabolites are extracted from the sample with at least one solvent or mixture of solvents; and (ii) the RNA is extracted from the remainder of the sample after step (i). Thereby, it is a further option that metabolites may additionally be extracted from the yet undissolved remaining cellular material contained in the sample after step (ii). Preferably, extraction is carried out by using a mixture of solvents that comprises at least one highly polar solvent, at least one less polar solvent and at least one lipophilic solvent, advantageously a mixture of solvents comprising water, methanol and chloroform. More preferably, this mixture of solvents contains water, methanol and chloroform in the approximate proportion by volume of 1:2.5:1. Advantageously, the extraction in step (i) is carried out at a temperature between −60° C. and +4° C.

As a further preferred embodiment of the present invention, the method as described hereinabove further comprises, prior to quantitative determining the metabolites, combining the biological sample (i.e. the first biological sample) with a second biological sample in which the metabolites are not isotopically labeled or are isotopically labeled differently from the first biological sample; and determining in said biological samples the relative quantity of metabolites which differ by their isotopical label.

Preferably, the second biological sample is not isotopically labeled.

By this preferred embodiment, the method facilitates the quantification of metabolite data which hitherto was only possible by using external metabolite samples as quantitative standards. Here, the in vivo labeled metabolites present the quantitative standard for the metabolites of the second biological sample. This allows the correlation analyses of a wide set of metabolites of two biological samples which correspond to two different phenotypic and/or genotypic states of the cells from which the biological samples are derived.

Accordingly, in a specifically preferred embodiment, the first and the second biological sample correspond to different phenotypic and/or genotypic states of the cells comprised in the samples or from which the samples are derived.

By applying this embodiment of the method of the invention, it is possible to find correlations between the difference in the phenotypic and/or genotypic state and changes in the metabolite profile for instance by performing metabolite co-response analyses.

The term “phenotypic state” refers to differences in the phenotype of the cell under investigation or the organism in which it resides. “Phenotype” means any kind of feature that can be detected and which is not a feature of the genome. Such phenotypic states may for example be visually identifiable such as a morphological or anatomical difference like they can be observed at different developmental stages. Phenotypic states may likewise manifest themselves by the composition of chemical compounds or the occurrence of a disease. Thus, the phenotypic states may for instance be a healthy state in comparison to one or more pathogenic states, different stages of a pathogenicity or an uninfected versus one or more infected organisms. The term “genotypic state” reflects differences in the genome of the cells under investigation. Thus, if the samples are taken from different genotypic states of a cell, the term “cell” specifically refers to cells according to the definition given above which belong to the same taxonomic unit, but which differ in at least one genetic trait. Specifically, the “taxonomic unit” is a genus, preferably a species, and more preferably an even lower taxonomic rank such as a race, variety, cultivar, strain, isolate, population or the like. Most preferably, the taxonomic rank is an isogenic line with variance in only a limited number, preferably three, more preferably two genetic traits and most preferably one genetic trait, whereby “genetic trait” refers to a chromosomal region, a gene locus or, as it is preferred, to a gene. Typically, differences in the genotypic state can be differences between a wild-type organism and one or more corresponding mutant or transgenic organisms or between different mutant or transgenic organisms. A certairi genotypic state may be stable or transient as is the case with transduced or transfected cells, for instance containing a plasmid, phage or viral vector. Advantageously, organisms of different genotypic state are analyzed when they are in the same developmental stage.

It is immediately clear that the terms “phenotypic” and “genotypic” states may overlap. In particular, normally a genotypic state, if the differing genetic trait(s) is/are expressed in the organism, lead(s) to a difference in the phenotype.

According to the above explanations, in a preferred embodiment of the method of the invention, the different phenotypic and/or genotypic states are different developmental stages, environments, nutritional supplies, taxonomic units, wild-type and mutant or transgenic genomes, infected and uninfected states, diseased and healthy states or different stages of a pathogenicity.

In a further preferred embodiment of the method of the invention as described hereinabove, said analysing further involves suitable statistical evaluation and correlation analyses of the data obtained and, optionally, network analyses.

This refers to any mathematical analyses method that is suited to further process the quantitative data provided by the method of the invention. This data represents the amount of the analyzed metabolites present in each sample either in absolute terms (e.g. weight or moles per weight sample) or in relative terms (i.e. normalized to a certain reference quantity).

Quantitative analyses involves suitable statistical evaluation and correlation analyses. The former includes normalization to the total content of the respective compounds, correction of background levels and the combination of the data sets obtained from different experiments (if more than one sample is analysed) into a single data sheet. Corresponding mathematical methods and computer programs are known to the skilled practitioner. Examples include SAS, SPSS and systatR. As the next step, the statistically pre-treated data may be subjected to a pairwise correlation analyses. Here series of pairs of data points from the analyzed compounds are looked at for correlation, whether positive or negative, for instance using Pearson's correlation coefficient.

In a preferred embodiment, the quantitative analyses referred to in the method of the invention furthermore involves network analyses. Network analyses aims at finding out higher order interplays of multiple factors on the basis of pairwise correlation data. If, according to one of the above-described preferred embodiments, metabolites and transcripts and/or proteins are quantitatively determined, for the obtained several data sets, preferably each obtained from one sample, correlations between metabolites and proteins and/or transcripts as well as within. these classes of compounds can be analyzed in order to derive information about the network regulation of biological systems, e.g. upon genetic or environmental perturbation. A comprehensive overview of methods for quantitatively analyzing data obtained according to the method of the invention including principle component analyses, “snapshot analyses”, Pearson correlation analyses, mutual information and network analyses can be found in Fiehn (2001).

In a further aspect, the present invention relates to a set of isotopically labeled metabolites obtainable from a sample which comprises or is derived from a cell which has been maintained under conditions allowing the uptake of an isotopically labeled metabolizable compound so that the metabolites in said cell are saturated with the isotope with which said metabolizable compound is labeled.

The present invention also relates to such cells which can be cells as described above in connection with the method of the invention.

As is explained hereinbefore, the isotopically labeled metabolites obtained from a biological sample in accordance with the method of the present invention may be used as a quantitative standard for the quantitative determination of the metabolites of a second biological sample. Thus, a set of these labeled metabolites is also an object of the present invention. Preferably, this set can be used to standardize results of a metabolome analyses conducted with the same species of cells as that from which the set of metabolites is obtained. However, it is also feasible that this set may be of use to standardize metabolite data obtained from a different species. This would generally require that metabolites of the set are identical with metabolites of the second biological sample. Identity can be determined or confirmed by using methods known in the art and described herein. For instance, the in vivo isotopically labeled metabolites obtained from yeast may be used as a quantitative standard for metabolites of plant cells since, for a considerable subset of each of these metabolites, the metabolites overlap such as the metabolites of the primary metabolic pathways.

As a further use of the set of isotopically labeled metabolites of the invention, or corresponding cells containing them, it is envisaged that the set or the cells can be used as a qualitative standard in order to identify metabolites from a second, unlabeled biological sample.

The set of metabolites may be prepared in accordance with the above explanations for carrying out the method of the invention. For the purposes of storing and transporting that set, corresponding methods may be applied which are suitable in order to ensure that degradation of each kind of metabolite contained therein is at least minimized to a tolerable degree and which are known to a person skilled in the art.

In a further embodiment, the present invention refers to the use of the set of isotopically labeled metabolites mentioned above as a quantitative standard for determining the amount of one or more metabolites in a biological sample.

Furthermore, the present invention relates to a kit comprising an isotopically labeled metabolizable compound and a manual for use in carrying in out the method of the invention or the set of isotopically labeled metabolites described above.

The components of the kit of the invention may be packaged in containers such as vials in a storable and transportable form. If appropriate, one or more of said components may be packaged in one and the same container.

Additionally, the present invention relates to the use of an isotopically labeled compound that can be metabolized by a cell for labeling the metabolites in said cell in a saturating manner.

Such uses may be carried out in accordance with the above-outlined explanations for the method of the invention.

The present invention also relates to the use of an isotopically labeled compound that can be metabolized by a cell for the quantitative determination of metabolites in a biological sample comprising or being derived from said cell.

Such uses may be carried out in accordance with the above-outlined explanations for the method of the invention.

Likewise, the present invention relates to the use of an isotopically labeled compound that can be metabolized by a cell for analysing the metabolite profile of a biological sample comprising or being derived from said cell.

Such uses may be carried out in accordance with the above-outlined explanations for the method of the invention.

These and other embodiments are disclosed and encompassed by the description and examples of the present invention. All of the publications, patents and patent applications referred to in the specification in order to illustrate the invention are hereby incorporated by the reference in their entirety. Further literature concerning any one of the methods, uses and compounds to be employed in accordance with the present invention may be retrieved from public libraries, using for example electronic devices. For example the public database “Medline” may be utilized which is available on the Internet, for example under http://www.ncbi.nim.nih.gov/PubMed/medline.html. Further databases and addresses, such as http://www.ncbi.nim.nih.gov/, http://www.infobiogen.fr/, http://www.fmi.ch/biology/research_tools.html, http://www.tigr.org/, are known to the person skilled in the art and can also be obtained using, e.g., http://www.google.de. An overview of patent information in biotechnology and a survey of relevant sources of patent information useful for retrospective searching and for current awareness is given in Berks, TIBTECH 12 (1994), 352-364.

Furthermore, the term “and/or” when occurring herein includes the meaning of “and”, “or” and “all or any other combination of the elements connected by said term”.

The present invention is further described by reference to the following non-limiting figures, tables and examples.

THE FIGURES AND THE TABLES SHOW

FIG. 1 shows the results of head-to-tail analyses of electron impact ionisation mass spectra of yeast metabolites extracted from GC-MS metabolite profiles.

The yeast metabolites succinic acid, glycine and glutamic acid were trimethysilylated prior to GC analyses. The number of silylated functional groups and the magnification factor of the high molecular mass range is indicated. Head-to-tail mass spectra are from separate GC-MS analyses of ambient δ¹³C- and ¹³C-saturated yeast extracts. Insets to the right show the M⁺ and [M-15]⁺ fragment ranges of combined ¹³C-isotopomer ratio (ITR) metabolite profiles. The isotopomer [M-15]⁺ fragment pairs of succinic acid (2TMS), glycine (3TMS), and glutamic acid (3TMS) are M/Z 247_—251, M/Z 276_—278, and M/Z 348_—353. Glutamic acid (3TMS) exhibited abundant molecular ions, M⁺, M/Z 363_—368.

FIG. 2 depicts a comparison of ITR metabolite profiling (A, C) and conventional metabolite profiling (B,D).

Selected ion responses of ¹²C- and ¹³C-isotopomer fragment pairs, which represent the same substance from ambient δ¹³C- and ¹³C-saturated yeast extracts (A, B), and fragments which represent the same isotopomer in two different experiments (Exp1 and Exp2) from either the ambient δ¹³C or ¹³C-saturated yeast culture (C, D) are plotted. ITR was performed in two GC-MS analyses (06, 10), whereas four GC-MS analyses were required for conventional metabolite profiling (ambient δ¹³C: 04, 08; ¹³C-saturated: 05, 09). Pearson's linear correlation coefficients (r) and average coefficients of variation (cf) are shown in the insets.

FIG. 3 represents a GC-TOF-MS metabolite profile of yeast strain BY4741. Ticks below the total ion current trace of the main profile indicate the automated deconvolution of mass spectral components with S/N ≧100 which were performed by Pegasus chromatography data processing software. The inset shows selected ion traces of deconvoluted components from the shaded area of the main profile. A isoleucine (2TMS), M/Z=158; B threonine (2TMS), M/Z=117; C proline (2TMS), M/Z=142; D glycine (3TMS), M/Z=174; E 2,2,3,3-d4-succinic acid (2TMS), M/Z=251; F succinic acid (2TMS); M/Z=247 (factor of magnification 10). The presence of 2,2,3,3-d4-succinic acid resulted from standard addition of a deuterated isotopomer.

FIG. 4 depicts a clustering tree of identified, and non-identified MSTs from extracts of Saccharomyces cerevisiae strain BY4741 and pure standard compounds. MSTs were classified into groups by hierachical clustering of a complete symmetric matrix of pair-wise mass spectral match values (Table 4). 18 groups of MSTs were classified at a cut-off at approximately 50% diversity (the MST groups are described in Example 6).

FIG. 5 shows the results of a principal component analyses based on GC-TOF-MS metabolite profiles of extracts from a single batch culture of Saccharomyces cerevisiae strain BY4741 (A₅₉₅˜1.8). Four sampling strategies (n=16) were employed, namely quenching into cold methanol (MEOH), collection onto filter disc (FILTER), collection by centrifugation without media wash (SPIN), and collection by repeated wash and centrifugation cycles (SPINW). Washes were performed with glucose-free SD medium. Principal components 1, 2, and 3 covered 57.4%, 24.2%, and 6.4% of the total variance of the profile data set. Metabolite responses were normalised to the average metabolite response observed within each sample. Average relative standard deviation (RSD) of each of the sampling procedures is indicated. Underlying metabolite profiles, metabolite responses and relative standard deviations of all metabolites are presented in Table 6.

FIG. 6 provides the results of a comparison of four co-response measures applied to metabolite profiles of Saccharomyces cerevisiae strain BY4741 (A₅₉₅˜1.8). Kendall's correlation coefficient is compared to Euclidian distance (A), mutual information (B) and Pearson's correlation coefficient (C). Each tuple represents a metabolite/metabolite co-response. Arrows indicate position of exemplary bi-plots presented in double-log10 scale to the right. Four sampling strategies (n=16) were employed, namely MEOH, FILTER, SPIN, and SPINW. The sampling techniques were as described within the legend to FIG. 5. A complete overview of all pair-wise metabolite/metabolite co-response measures is given in Table 7.

FIG. 7 shows metabolite bi-plots in double-log10 scale representing co-response behaviour of intermediates and a product of the tricarboxylic acid cycle. Oxaloacetic acid was below limits of detection in GC-TOF-MS profiles of yeast. A, malic acid/aspartic acid; B, malic acid/citric acid; C, fumaric acid/malic acid; D, succinic acid/fumaric acid. The sampling techniques are as described within the legend to FIG. 5.

FIG. 8 shows the common nearest and most distant neighbours of succinic acid, fumaric acid, and malic acid, as described by Kendall's correlation coefficient. Values of correlation coefficients were coded by line style, ≧0.6 full line and ≦−0.5 dotted line.

FIG. 9 shows a continuous positive-ion MALDI-TOF-MS spectrum of an ambient δ¹³C-yeast extract with 2,5-dihydroxybenzoic acid as matrix set to the expected mass range of NAD⁺ (NADH) adducts, namely protonated molecular ions at m/z 664.11 (666.13), and sodium adducts at m/z 686.09 (688.12), respectively. The inset (¹²C/¹³C) shows a bar representation of the protonated molecular ion region from a ¹³C-isotopomer ratio (¹³C-ITR) MALDI-TOF-MS analyses. M/z 679.26 and 681.25 represent protonated NAD⁺ and NADH, which were labeled with 15 ¹³C-atoms. ¹³C-saturated yeast extracts exclusively showed the labeled ions in the m/z 677-685 range (data not shown).

FIG. 10 depicts a head-to-tail analyses of post source decay (PSD) fingerprints from separate MALDI-TOF-MS analyses of ambient δ¹³C- (¹²C PSD) and ¹³C-saturated (¹³C PSD) yeast extracts. Evident m/z differences of parent ions and fragments were 15, 10, and 5 amu. The required mass window for the isolation of parent ions (˜±3 amu) and subsequient PSD analyses did not allow separate monitoring of NAD⁺ and NADH from mixtures.

THE FOLLOWING EXAMPLES ILLUSTRATE THE INVENTION

Experimental Set-Up

Strain Information and in-vivo Labeling

Saccharomyces cerevisiae strains BY4741 (MATa; his3Δ; leu2Δ0; met15Δ0; ura3Δ0) and BY4742 (MATα; his3Δ1; leu2Δ0; lys2Δ0; ura3Δ0) were obtained from the EUROFAN II worldwide gene deletion project (EUROSCARF collection, Frankfurt, Germany. http://www.uni-frankfurt.de/fb15/mikro/euroscarf/col index.html) (Kelly, 2001; Winzeler, 1999). Strains were grown for 16-24 h in 25-250 ml liquid batch cultures on synthetic defined (SD) minimal medium with required auxotrophic supplementation and 20 g l^{31 1} ambient δ¹³C-glucose as major carbon source (Castrillo, 2003). For in-vivo ¹³C-labeling ambient glucose was replaced by U-¹³C-glucose (99 atom %, Isotech Inc., Miamisburg, USA). Auxotrophic and vitamin supplements were non-labeled.

For the control of residual SD medium components within cellular preparations from yeast cultures the media contained 4 g l^{31 1} lactose (β-D-galactopyranosyl-(1,4)-D-glucose, Fluka, Buchs, Switzerland), which is not utilized by Saccharomyces cerevisiae.

Cellular Preparations from Yeast Cultures

For all experiments 5 ml aliquots were taken from over-night yeast batch cultures grown to A₅₉₅˜1.8 . Sampling procedures were: (1) MEOH, quenching into −50° C. cold methanol, subsequent centrifugation, and aspiration of supematant (MEOH) (Castrillo, 2003; Gonzalez, 1997) with non-buffered quenching solution (see below); (2) FILTER, vacuum collection onto 0.65 μm Durapore PVDF hydrophilic membrane filter discs (Millipore GmbH, Schwalbach, Germany); (3) SPIN, collection by gentle centrifugation and complete aspiration of supernatant without subsequent wash; (4) SPINW, collection by 2 repeated gentle centrifugation and wash cycles with carbohydrate-free SD media. All procedures were performed at 28° C. if not mentioned otherwise. Cellular preparations were either immediately processed or shock frozen in liquid nitrogen. Routine sampling was MEOH, if not indicated otherwise. As monitored by the lactose-tracer molecule all sampling methods except SPINW contained low amounts of residual media components. Non-sample control experiments with fresh SD media and. analyses of the initial cell free medium and at time of sampling were performed (data not shown).

Preparation of Intracellular Yeast Metabolites

Hot methanol/chloroform extraction (15 min at 70° C.), liquid phase partitioning into methanol/water (1:1, v/v), drying by vacuum centrifugation, and subsequent treatment with methoxyamine hydrochloride (MEOX) and N-methyl-N-(trimethylsilyl)-trifluoroacetamide (MSTFA) reagents for conventional yeast metabolite profiling of polar soluble material was down-scaled as-described previously (Wagner, 2003). For the extended GC-TOF-MS analyses of yeast samples liquid partitioning by addition of water to the-initial methanol/chloroform extract was omitted. Instead the complete extract volume, ˜700 μl, was dried by vacuum centrifugation.

Supplementation of quenching- or extraction-solution with recommended buffer systems (Castrillo, 2003; Gonzalez, 1997) for the preparation of intracellular yeast metabolites led to strong interferences of the buffer substances with either methoxyamination, silylation, or chromatographic performance of the final sample preparations. Therefore, buffering substances had to be avoided for GC-MS profiling.

¹³C-Isotopomer Ratio (ITR) Metabolite Profiling

Extracts of intracellular yeast metabolites from ambient δ¹³C- and ¹³C-saturated cultures were combined in equal amounts prior to vacuum centrifugation. The ¹³C-saturated extract was treated as a stable isotope labeled, multiplex internal standard mixture. Each component of the resulting metabolite profiles was quantified by use of the respective ¹³C-saturated compound. For this purpose ¹²C/¹³C response ratios of pre-selected isotopomer fragment pairs were calculated (Table 2). Specific isotopomer fragment pairs were assigned manually to each identified and non-identified metabolite using respective mass spectral entries from the collection of mass spectral metabolite tags (MSTs; see below). Prior to forming ratios responses of ¹³C-saturated fragments were corrected for the contribution of naturally occurring ¹³C-isotopomers to ambient δ¹³C-preparations.

GC-MS Technologies

Conventional GC-MS profiles were performed with a quadrupole type GC-MS system, namely a GC8000 gas chromatograph coupled to a Voyager mass spectrometer, which was operated by MassLab software (ThermoQuest, Manchester, UK). Modifications to the initial GC-MS profiling method (Fiehn, 2000a; Fiehn, 2000b) were, injection of 1 μl sample in splitless mode, use of a 5° C. min-¹ temperature ramp with final temperature set to 350° C. on a 30 m×0.25 mm inner diameter Rtx-5Sil MS capillary column with an integrated guard column (Restek GmbH, Bad Homburg, Germany), and use of alkane mixtures for the determination of retention time indices. These changes reflect recent optimisation which was performed with a GC-TOF-Pegasus II MS system (Leco, St. Joseph, USA). All GC-TOF-MS experiments were done on a Pegasus II TOF-MS system as detailed earlier for a diverse range of plant samples (Wagner, 2003)

MALDI-TOF-MS Technologies

Yeast extracts were analysed by MALDI-TOF-MS (Voyager DE-PRO Biospectrometry Workstation, Applied Biosystems, Foster City, USA) set to positive ion detection in reflectron mode (Lerouxel, 2002). Settings for reflectron MALDI-TOF-MS and PSD were as recommended by the manufacturer. A 2,5dihydroxybenzoic acid (10 mg ml⁻¹) matrix was mixed 1:1 (v/v) with polar fractions from yeast extracts or pure compounds, which were dissolved in methanol: water (1:1, v/v). Slow crystallisation by air drying was essential for the laser desorption and ionisation of NAD⁺ and NADH; microcrystalline samples exhibited complete signal suppression. An exemplary study using the same MALDI-TOF-MS matrix previously demonstrated that stable isotope standardized MALDI-TOF-MS exhibited precise standard curves over two orders of magnitude and produced quantitative results in accordance with in-parallel gas chromatographic analyses (Kang, 2001).

Generation of a Compendium MST Library

MSTs (Table 3) were obtained through automated deconvolution of GC-TOF-MS chromatograms (ChromaTOF™ software, LECO, St. Joseph, USA). Mass spectra were collected into user libraries provided by NIST98 and AMDIS software (http://chemdata.nist.gov/mass-spc/Srch_v1.7index.html and http://chemdata.nist.gov/mass-spc/amdis/; National Institute of Standards and Technology, Gaithersburg, USA) (Stein, 1999; Ausloos, 1999). MSTs were manually annotated and corrected for obvious errors caused by automated deconvolution. Mass spectra of low intensity and truncated or fused mass spectra which resulted from co-elution of compounds were rejected except for demonstrating of the presence of a labeled isotopomer.

Identification and Classification of Mass Spectral Metabolite Tags (MSTs)

MSTs were identified by manually supervised standard addition experiments with pure commercially available substances. Required criteria for substance identification were chromatographic co-elution and high mass spectral similarity of MSTs observed within yeast samples to standard substances (Wagner, 2003) Co-elution and similarity were described by retention time index and mass spectral match values, respectively. Non-identified MSTs were tentatively analysed by best match with a customised MS library of standard substances and entries from the commercial NIST98 library (National Institute of Standards and Technology, Gaithersburg, USA). MSTs were classified by agglomerative hierarchical cluster analyses using Euclidian distance measure and average linkage (Table 5, FIG. 4). Cluster analyses was applied to a complete matrix of pair-wise mass spectral match values (Table 4) as described earlier (Wagner, 2003). Yeast MSTs and a selection of EL-TOF mass spectra from pure standard substances were co-classified.

Statistical Analyses and Visualisation of Metabolite Profiles

Principal component analyses (PCA), hierarchical clustering, calculation of Euclidian distance, Pearson's and Kendall's correlation coefficient, and mutual information was calculated using the S-Plus 2000 software package standard edition release 3 (Insightful, Berlin Germany), the programming language R version 1.6.1 and 1.6.2 (http://www.r-project.org) and the MetaGeneAlyse version 1.3 world wide web resource (http://metagenealyse.mpimp-qolm.mpg.de/) (Daub, 2003).

The model for metabolic network representation was as suggested (Jeong, 2000) and overlay of correlation coefficients in accordance with modularity analyses in metabolic networks (Ravasz, 2002). Network visualisation and layout was performed using the Pajek (Batagelj, 1998) algorithm package available at http://vlado.fmf.uni-lj.si/pub/networks/pajek/.

Calculation of Metabolite Profiles

Each metabolite was represented by a single response value (Table 6). Within GC-MS profiles single metabolites may be represented by multiple derivatives, which are detected by respective MSTs, and each MSTs may be represented by more than one specific fragment (refer to Table 2 and FIG. 1). In these cases an additive composite metabolite response was calculated rather than selecting a single MST and corresponding fragment.

Metabolite response was normalised to the average signal intensity of all MSTs, which were observed within each single GC-MS chromatogram. This strategy of data normalisation was mandatory prior to comparison of sampling technologies and analyses of metabolite co-response, because sampling technologies had variable and different recoveries of viable cells from the same batch culture. For example, each wash cycle of SPINW sampling successively reduced recovery of viable cells (data not shown). Attempts failed to identify a constitutive metabolite, which would allow to exactly monitor the number and size of viable yeast cells within each preparation.

EXAMPLE 1

Determination of the Extent of Saturation By in vivo ¹³C-labeling

In order to determine the completeness of in vivo ¹³C-labeling (saturation), yeast cells (yeast strain BY 4741; Kelly, 2001; Winzeler, 1999) were fed with U-¹³ C-glucose as the only carbon source except for auxotrophic and vitamin supplements, i.e. biotin, pantothenate, folic acid, inositol, niacin, p-aminobenzoic acid, pyridoxine, riboflavin, thiamine, bacto-yeast nitrogen base without amino acids, histidine, leucine, methionine, uracil, and inorganic salts, i.e. ammonium sulfate, boric acid, copper sulfate, potassium iodide, ferric chloride, manganese sulfate, sodium molybdate, zinc sulfate, potassium phosphate, magnesium sulfate, sodium chloride, calcium chloride that were non-labeled and extracts from these yeast cells were examined by conventional electron impact GC-MS for the content of different metabolites. As judged by the resulting mass spectra profiles, the majority of the detectable metabolites from the yeast cells was completely labeled. In detail, ambient (i.e. naturally occurring) ¹²C/¹³C-carbon (δ¹³C-) isotopomer composition was found for uracil, methionine, histidine, nicotinic acid and inositol in extracts prepared from cultures supplemented with U-¹³C glucose. Non-labeled leucine and panthothenic acid were frequently observed, however these metabolites were only abundant at levels close to detection limits. Other vitamins comprised by SD media, e.g. biotin, folic acid, p-aminobenzoic acid, pyridoxine, riboflavin, and thiamine, were below limits of detection or not accessible by GC-MS technology.

Furthermore, homocysteine, and inositol-phosphate were detected devoid of ¹³C-label. A still non-identified conjugate of inositol exhibiting high similarity to galactinol was partially labeled, and uridine carried 5 out of 9 possible ¹³C atoms. These findings indicate: (1) synthesis of homocysteine from methionine by 5-methyltetrahydropteroyltri-L-glutamate:L-homocysteine S-methyltransferase (EC 2.1.1.14; MET6), (2) a pathway from inositol to inositol-phosphate possibly through phosphatidylinositol synthase (2.7.8.11; PIS) and phospholipase C (3.1.4.11; PLC1) activity, and (3) uracil scavenged by uracil phosphoribosyltransfera.se (EC 2.4.2.9; FUR1) and subsequent phosphatase action.

EXAMPLE 2

“Inverse Labeling” of Yeast Cells

L-lysine supplementation of yeast strain BY 4741 was tested in ¹³C-saturated cultures. Lysine is the complementary auxotrophic marker substance of the second Saccharomyces cerevisiae strain BY4742 used by the EUROFAN II worldwide gene deletion project (Kelly, 2001; Winzeler, 1999). ¹³C-labeling of lysine was suppressed in strain BY4741 when supplemented with this amino acid. Moreover, 2-aminoadipic acid accumulated only in strain BY4742. This results indicates that the bidirectional L-lysine synthesis and degradation pathway which comprises the activities of L-aminoadipate-semialdehyde dehydrogenase (EC 1.2.1.31; LSY2, LYS5), NADP+-, L-glutamate-forming saccharopine dehydrogenase (EC 1.5.1.10; LYS9), and NAD+-, L-lysine-forming saccharopine dehydrogenase (EC 1.5.1.7; LYS1) is interrupted.

EXAMPLE 3

Identification of ¹²C- and ¹³C-Isotopomer Pairs

Reliable identification of pairs of ¹²C- and ¹³C-isotopomers which represent the same metabolite is a prerequisite for accurate isotopomers ratio (ITR) metabolite profiles. Pairs of isotopomers may be identified based on mass spectral fragmentation as well as by chromatographic retention. Initial GC-MS experiments demonstrated that derivatives of commercially available deuterated compounds had significantly smaller retention time indices (RI) than noh-deuterated compounds. For example, 2,3,3,3-D4 alanine (2 TMS), 2,3,3-D3-aspartic acid (3 TMS), 2,3,3,3-D4 alanine (3 TMS), 2,2,3,3-D4-succinic acid (2 TMS), and 2,3,4,4,4,5,5,5-D8- valine (2 TMS) eluted 1.1, 1.8, 2.3, 2.5, and 3.8 RI units prior to respective non-deuterated isotopomers.

In contrast, commercially available ¹³C-labeled compounds exhibited only minor shifts in RI. This observation was confirmed by a selection of 66 ¹³C-labeled mass spectral metabolite tags (MSTs) observed in standard GC-MS profiles. This testing set of MSTs was selected according to high mass spectral peak purity and presence of at least one abundant and specific fragment which could be employed for selective ion quantification and RI monitoring. The selection comprised derivatives of amino acids, organic acids, sugars, sugar alcohols, sugar phosphates, and a set of 34 non-identified MSTs. The complete list including all available and manually evaluated GC-EI-MS isotopomer fragment pairs is listed in Table 2 (see infra). RI of ¹³C-labeled compounds was on average only 0.28 (±0.53 SD) units smaller than those of non-labeled compounds. This slight shift of RI was equivalent to approximately 0.3 sec of retention time.

Interpretation of the EI-MS fragmentation pattern of pairs of ambient δ¹³C- and ¹³C-isotopomers allowed the verification of metabolite identity. Typical EI mass spectra of succinic acid (2 TMS), glycine (3 TMS), and glutamic acid (3TMS), are shown in FIG. 1. The head to tail analyses of ambient δ¹³C- and ¹³C-EI-mass spectra allowed an easy identification of isotopomer fragment pairs for use in ITR metabolic profiling. For example, glutamic acid (C₅H₉NO₄) forms a TMS derivative with the sum formula C₁₄H₃₃NO₄Si₃ and a relative molecular mass of 363. The molecular ion M⁺, m/z 363, and the [M-15]⁺ fragment, m/z 348, which is generated by typical neutral loss of a CH₃-radical from a TMS group, correspond to ions being characterized by m/z 368 and m/z 353 in which all 5 carbon atoms of glutamic acid are ¹³C-labeled. The fragment [M-117]⁺, m/z 246, can be matched with the corresponding ¹³C-isotopomer fragment, m/z 250. These fragments are formed by neutral loss of a trimethylsilylated carboxyl group, which contains one of the 5 carbon atoms of the glutamic acid. The M⁺ and [M-15]⁺ fragments of ambient δ¹³C- and ¹³C-saturated succinic acid (2 TMS), glycine (3 TMS) and glutamic acid (3TMS) are shown in the insets of FIG. 1. These mixed mass spectra were obtained from ¹³C-ITR metabolite profiles, i.e. combined analyses of ambient δ¹³C- and ¹³C-saturated yeast extracts within single chromatograms. The chosen examples also demonstrate the necessity to correct ¹³C-ITR metabolite profiles for ambient ¹³C-isotopomer abundance, especially when the available mass spectral fragments for ¹³C-ITR metabolite profiles contain only 1 or 2 labeled carbon atoms.

EXAMPLE 4

Comparison of ¹³C-ITR Metabolite Profiles with Conventionally Produced Metabolite Profiles

¹³C-ITR metabolite profiles produced by combining equal amounts of ambient δ¹³C- and ¹³C-saturated yeast extracts into one GC-MS analyses were compared with conventional, i.e. separate, GC-MS profiles of the same extracts. The above-mentioned testing set of yeast MSTs was used for this comparison. Each MST was quantified by up to 3 manually validated isotopomer fragment pairs Table 2 (see infra). This experiment was performed with the aim to establish whether ITR metabolite profiling which utilizes internal standardisation by each the ¹³C-labeled compounds is equivalent with conventional metabolite profiling. The latter approach was shown previously to operate successfully by external quantification (Fiehn, 2000a; Roessner, 2000).

Two yeast cultures were grown from the same colony in liquid SD medium. One culture was supplemented with ambient δ¹³C-glucose, the second with U-¹³C-glucose. Extracts of these cultures were either analysed separately or combined for ¹³C-ITR before derivatisation. An initial experiment (Exp1) was repeated by taking a second sample from the same culture after a 15 min time interval (Exp2).

Two comparisons were performed based on the resulting metabolite profiles. (1) Comparison of Exp1 with Exp2 demonstrated the analytical variability, by means of re-analysing the same cultures (FIGS. 2C and 2D). (2) Comparison of the GC-MS responses of the labeled and non-labeled isotopomer fragment pairs showed the effect of ¹³C-saturation on metabolic profiles (FIGS. 2A and 2B). Both comparisons were done either by ITR metabolite profiling (FIGS. 2A and 2C; ITR GC-MS analyses 06 and 10) or by conventional metabolite profiling (FIGS. 2B and 2D; ambient δ¹³C GC-MS analyses 04 and 08; ¹³C-saturated GC-MS analyses 05 and 09). GC-MS analyses 04, 05 and 06 represented Exp1, while analyses 08, 09, and 10 comprised Exp2. Pearson's linear correlation coefficient applied to the comparison of the experiments as well as to the influence of ¹³C-saturation on the metabolic profiles demonstrated equivalence of ITR metabolite profiling and conventional metabolite profiling (FIG. 2, inset).

The average coefficient of variation was determined by using all fragment pairs which contributed to each of the comparisons. Again results of ITR metabolite profiling and conventional metabolite profiling were equivalent, however, average coefficients of correlation were smaller in ITR metabolite profiling analyses (FIG. 2, inset).

Most of the labeled isotopomers from the ¹³C-saturated culture were present in amounts almost equal to the ¹²C-isotopomers from the ambient δ¹³C-culture. The average ¹²C/¹³C-isotopomer ratio of all pairs from the complete MST testing set was 0;79 (±0.40 SD). However, some substances exhibited extreme differences, the ratios ranging between 0.01 and 2.98. These observations indicated that the process of ¹³C-saturation alone may alter the levels of metabolites. Therefore, ITR metabolite profiling analyses of multiple samples should be standardised by extracts from a single large ¹³C-saturated culture and corrected for the systematic error of ¹³C-labeling.

EXAMPLE 5

Preparation of a Compendium of MSTs

Compilations of MSTs from biological samples represent an approach analogous to sequencing projects of expressed sequence tags (EST). We characterised the relevant major metabolites of yeast samples, obtained mass spectra and retention time indices for reliable metabolite identification, and finally generated means for metabolite-specific relative quantification.

Recently introduced GC-TOF-MS technology (van Deursen, 2000; Wagner, 2003) was adapted to the metabolic profiling of yeast. Fast scanning GC-TOF-MS systems are ideally suited for metabolite compendium projects. These systems allow automated and comprehensive deconvolution of mass spectral components from highly complex samples without user intervention. Moreover, this novel technology combines the advantages of high chromatographic resolution and reproducibility with the equally high reproducibility and acquisition rate of non-scanning time-of-flight MS-technology. In vivo stable isotope labeling was used to facilitate one of the most time-consuming steps in establishing metabolite profiling of any given biological sample type, i.e. the task to differentiate between MSTs which originate from yeast metabolism and MSTs which represent experimental contaminations. The stable isotope label was introduced as a chemically defined and predominant carbon source and was used to detect all metabolic conversions originating from this carbon source. The apparent complexity of initial metabolic profiles of polar extracts from yeast was lower than profiles generated for instance from plant sources. We increased the final efficiency of multi-parallel GC-TOF-MS analyses by adapting metabolic profiling to combined chloroform and methanol extracts from yeast which contained lipid metabolites in addition to the metabolites obtained by polar extraction as described earlier. Further attempts to increase the amount of yeast extract to be applied to GC-TOF-MS analyses in order to maximise the number of simultaneously monitored compounds were limited by matrix effects, which were brought about by four predominant compounds, phosphoric acid (3TMS), glycerol (3TMS), glucose (MX, 5TMS), and trehalose (8TMS). The matrix effects resulted (1) from excess phosphoric acid within extracts, which reduced the silylation strength of the MSTFA reagent and (2) from chromatographic overload of derivatives which produced peak deformation artefacts in the vicinity of major peaks. The final amount of yeast extract was adjusted to avoid these matrix effects (FIG. 3). Thus the efficiency of multi-parallel GC-TOF-MS analyses was increased, for the time being without introducing time-consuming pre-fractionation and enrichment protocols.

A compendium of GC-TOF-MS metabolite tags was separately compiled from ambient δ¹³C- and ¹³C-saturated yeast extracts from over-night batch cultures of Saccharomyces cerevisiae strain BY4741. In order to obtain different samples the metabolite profiles of which can be compared, different sampling protocols were applied, namely quenching into cold methanol (MEOH), collection onto filter disc (FILTER), collection by centrifugation without media wash (SPIN), and collection by repeated wash and centrifugation cycles (SPINW). The initial set of automatically retrieved mass spectra was manually curated to select MSTs of metabolic origin. The criteria applied for curation were: repeated occurrence of the mass spectral component (n>3), reproducible fragment composition, signal to noise ≧50, and presence of a co-eluting ¹³C-isotopomer. Mass spectra of metabolite derivatives devoid of carbon, and metabolite derivatives originating from ambient δ¹³C auxotrophic and vitamin supplementation were included. The MST compendium is depicted in Table 3.

EXAMPLE 6

Identification and Classification of MSTs

For the identification of MSTs, mass spectral matching algorithms were employed, which are contained in publicly available mass spectral search and comparison software (Stein, 1999; Ausloos, 1999). The underlying procedures are analogous to those employed in BLAST analyses of ESTs. MSTs were compared to commercial MS collections and a custom EI-TOF-MS library. Best matches were assigned for a preliminary identification (Table 3). However, the presence of multiple chemical isomers with close to identical mass spectral fragmentation patterns make it necessary to conduct standard addition experiments in order to obtain a precise identification. We sampled 180 MSTs (Table 3) and identified 78 tags which represented 67 yeast metabolites (Table 1). The range of identified compounds comprised amino acids, organic acids, sugars, polyols, purines and pyrimidines, phosphorylated compounds, fatty acids and sterols (Table 1).

A non-biased, automated classification of MSTs has previously been established (Wagner, 2003). This approach towards a non-biased mass spectral classification utilises the observation that two mass spectra of the same compound do not only match best but also have similar match values when compared to other, even highly different, mass spectra. This method of MST classification was applied to yeast MSTs and a framework of known mass spectra obtained from standard addition experiments. We inferred 19 groups of MSTs from agglomerative hierarchical clustering by average linkage of Euclidian distances and a cut-off at approximately 50 % diversity (FIG. 4 and Table 5). The groups of MSTs comprised alkanes which were included for RI standardisation (group 1; 0/7 non-identified), di- and tri saccharides (group 2; 4/17 non-identified), hexose pyranosides (group 3; 8/9 non-identified), hexonic acids and inositol (group 4; 4/10 non-identified), aldohexose methoxyamines (group 5; 3/12 non-identified), a group of non-identified MSTs similar to polyols (group 6; 5/5 non-identified), ketohexose- and pentose methoxyamines (group 7; 0/14 non-identified), hexitols, pentitols and hexonolactones (group 8; 2/19 non-identified), a group of standard caffeoylquinic acids (group 9; 0/8 non-identified), organic acids and purine nucleosides (group 10; 8/34 non-identified), C3-C5 polyols, hydroxy acids and sugars (group 11; 9/30 non-identified), phosphates (group 12; 9/34 non-identified), amines and amino acids with primary amino-group (group 14; 8/26 non-identified), fatty acids and sterols (group 15; 7/15 non-identified), a standard set of phenylpropanoic acids (group 16; 0/9 non-identified), a heterogenous group of mostly cyclic compounds comprising phenyl-, indoyl-, imidazol-, pyrimidine-, and purine-residues (group 17; 12/31 non-identified), and a group dominated by amino acids (group 18; 9/60 non-identified). Group 0 (17 MSTS) and group 3 (4 MSTs) represented mass spectra with unclear classification. Most of those mass spectra, which represented identical compounds were found to be either nearest neighbours or were classified to belong to the same branches of the clustering tree. The mass spectrum of leucine (2TMS) was entered in duplicate in order to monitor the position of a pair of identical mass spectra within the clustering tree (FIG. 4). Some yeast MSTs of group 0, namely methionine (2TMS), adenine (2TMS), and proline (2TMS), did not sort as expected. This observation was caused by errors of automated deconvolution due to low abundance or due to co-elution of other MSTs. Clustering after substitution of the matrix by a minimum threshold match value allowed improved grouping of missorted mass spectra, but obscured classification of those MSTs without high similarity to other MSTs or standard MS. More elaborate, preferably supervised-leaming algorithms applied to matrices of match values as well as directly to mass spectra and RI will lead to improved and more precise classification results and increased robustness of identification.

EXAMPLE 7

Application of Metabolite Profiling Analyses

Metabolites are embedded within a network of fast enzyme and transport reactions. Not unexpectedly, metabolite co-response was discovered within sets of GC-MS metabolite profiles from plant samples. This co-response was subsequently discussed to yield novel information about biochemical mechanisms of metabolite interactions. Because reaction rates of metabolic conversions are in general significantly higher than rates of protein or mRNA turn-over, this type of analyses highly depends on a quick quenching of the metabolizm during sample preparation. However, shock-freezing in liquid nitrogen, which was described earlier to be successful for plant samples, cannot be applied to yeast liquid cultures. For this reason, four other sampling regimes were assessed. These were applied to aliquots from a single batch culture. The sampling strategies were as described above (see Example 5), namely MEOH-, FILTER-, SPIN-, and SPINW-sampling by two repeated wash and centrifugation cycles of SD medium without carbohydrate source. The metabolic perturbation induced by the respective sampling technologies was monitored by GC-TOF-MS metabolite profiles.

Principal component analyses (PCA) of all GC-TOF-MS metabolite profiles demonstrated that each of the sampling strategies exhibited specific metabolic characteristics (FIG. 5). Sampling by repeated wash and centrifugation cycles (SPINW) with glucose-free SD medium was distinct from SPIN sampling and other sampling methods as described by principal component 1, which comprised the bulk variance, 57.4%, of this experiment. Component 2, which held 24.2% of total variance, separated sampling by centrifugation, i.e. SPIN and SPINW, from other sampling technologies. Component 3 comprising 6.4% of total variance still allowed separation of MEOH from FILTER samples. All subsequent principal components were of low descriptive value with respect to the effect of the four sampling technologies. Analyses of the first three component loadings showed that lysine, asparagine, leucine, homoserine, methionine, arabinose, glycerol, octadecanoic acid, and 15 non-identified MSTs contributed most to the variance introduced by the choice of experimental perturbation (Table 6).

All sampling methods tested had a similar range of reproducibility as was indicated by the average relative standard deviation (RSD) of all replicate metabolite measurements (FIG. 5). However, reproducibility of metabolite measurements were in some cases much lower than observed in plant samples. For example, the most widely accepted method, i.e. sampling of yeast cultures into cold methanol (MEOH), exhibited high variation for aspartic and glutamic acid, 67.2% and 91.6% RSD, respectively. This high variance was not caused by a trend over time of sampling or GC-TOF-MS analyses. In contrast, we demonstrated that other sampling strategies allowed highly reproducible measurements of these compounds, as was indicated for example by 18.0% RSD with aspartic acid after FILTER sampling and 7.0% RSD with glutamic acid after SPINW sampling. A complete overview of detailed metabolite-specific data is given in Table 6.

The data provided herein point toward the conclusion that some metabolite pools were in fast transition during or in between MEOH sampling. With respect to some metabolites, for example aspartic acid (FIG. 7A) and glutamic acid, fast SPIN sampling was highly similar to MEOH sampling in exhibiting rapidly changing metabolite pools. Finally, slower sampling technologies, like FILTER and SPINW, apparently allowed adjustment of stable metabolite pools prior to sampling.

EXAMPLE 8

Metabolite Co-Response Analyses

The analyses presented in Example 7 appear to reflect rapidly changing pool sizes of some metabolites. Thus, the metabolic perturbations, which were caused by the sampling procedures, were employed in order to gain insight into metabolite/metabolite interactions. Four co-response measures, namely Pearson's correlation coefficient, Kendall's correlation coefficient, mutual information (Steuer, 2002), and Euclidian distance, were applied to characterise all pair wise metabolite combinations. The results of these analyses are shown in Table 7.

Pearson's correlation coefficient and Kendall's correlation coefficient were applied to screen for linear co-response, which was reported to prevail in similar analyses of plants. The combination of both parametric and non-parametric tests allowed a preliminary evaluation of the import of outlying measurements on each metabolite co-response. Only a small fraction of apparent linear metabolite co-responses were caused by outlying metabolite measurements (FIG. 6C). When comparing Kendall's and Pearson's correlation coefficients, which were applied to the same metabolite pairs, we observed a roughly sigmoidal relationship with positive and negative linear correlation distributed almost equally. A typical example of a negative linear co-response referring to the metabolite pair glycine/uracil is shown in FIG. 6C.

Mutual information of metabolite pairs plotted over Kendall's correlation coefficient shows a minimum at Kendall's correlation coefficient close to zero. The mutual information measure confirmed positive and negative linear co-response. Moreover, selecting metabolite pairs with high mutual information and low Kendall's correlation coefficient allowed to discriminate non-linear or, as shown for glycine and alanine (FIG. 6B), conditionally linear metabolite co-response.

Euclidian distance proved to be a measure apparently independent of linear correlation (FIG. 6A) or mutual information (data not shown). Euclidian distance, however, was highly efficient in selecting metabolite co-responses which exhibited low variance of both metabolites.

Because each of the correlation measures had different properties, it was refrained in the present work from global hypothesis-free metabolite classification through cluster analyses based on any single distance measure. Instead by selecting intermediates and products of the tricarboxylic acid cycle, we posed the question as to whether the metabolites of a common pathway may be correlated. Succinic acid, fumaric acid, malic acid, aspartic acid, and citric acid were covered by the GC-TOF-MS analyses of yeast cultures presented herein. Aconitic acid, isocitric acid, and 2-oxoglutaric acid can be analysed by GC-TOF-MS profiling but were below limits of detection in this experiment. In a first approach, we focused on those metabolite co-responses which refer to direct links by biochemical reactions (FIG. 7). Highly linear correlations were observed for succinic acid, fumaric acid and malic acid, which were maintained throughout all types of sampling (FIGS. 7C and 7D). By contrast, malic acid and citric acid or aspartic acid, respectively, adopted seemingly independent sampling specific states (FIGS. 7A and 7B). These states were either linear (FIGS. 7A and 7; FILTER subset) or of highly variable and non-linear nature. Other metabolites, which are known to be directly interlinked by biochemical reactions, were also found to be correlated, for example lanosta-8,24-dien-3-beta-ol and ergosterol, glucose-6-phosphate and fructose-6-phosphate, or hexadecanoic acid and octadecanoic acid (Table 7).

In addition, interactions which did not follow classical pathway definitions were found within the data set of metabolite co-responses. For example, we selected a group of corresponding metabolites from a biochemical path of interest, namely succinic acid, fumaric acid, and malic acid, and searched for common closest neighbours. The 3 closest neighbours of this group of organic acids were glyceric acid and two non-identified metabolites as judged by positive Kendall's correlation coefficient. In addition lysine, glycine, and glutamic acid were most distant as judged by negative Kendall's correlation coefficient. An overview of this analyses is shown as a network representation (FIG. 8).

EXAMPLE 9

¹³C-ITR Metabolite Profiling by MALDI-TOF Mass Spectrometry

Metabolite profiling by GC-TOF-MS was shown to cover about 11% of the 584 yeast metabolites which were predicted by genome-scale reconstruction (Forster, 2003). However, this approach is mainly restricted by the limited scope of the GC-TOF-MS technology. The focus on specific classes of compounds with common properties is inherent to this as well as to any other analytical technology. For this reason, it is demonstrated in connection with the present invention that metabolite profiling using ¹³C-in vivo labeling can be extended to MALDI-TOF-MS. MALDI-TOF-MS represents a mass spectral technology, which (1) cannot rely on chromatography for the confirmation of substance identity, (2) is highly sensitive to matrix suppression effects during laser desorption and ionisation, and (3) is not suited for external quantitative calibration. However, using MALDI-TOF for quantification with internal standard substances which are labeled by stable isotopes is an accepted procedure in connection with metabolite flux analyses (Wittmann, 2002; Wittmann, 2001). By nicotinamide adenine dinucleotide (NADH; C₂₁H₂₉N₇O₁₄P₂), an ubiquitous metabolic co-factor was chosen which allowed the demonstration of prerequisites essential to the ¹³C-ITR approach.

Yeast extracts were treated as described above (see Example 4) to yield samples of a third experiment (Exp3). These samples were each harvested from the same batch cultures. Extracts with ambient δ¹³C composition, extracts with ¹³C-saturated metabolites, and an equal mixture of both extracts were analysed. Screening of MALDI-TOF spectra from the ambient δ¹³C extract revealed protonated molecular ions of NAD⁺ and NADH at m/z 664.11 and m/z 666.13, as well as sodium adducts at m/z 686.09 and 688.12 (FIG. 9). These identifications were supported by commercial preparations of NAD⁺ and NADH. The mass resolution of the MALDI-TOF system did not allow separation of the mono-isotopic ¹²C-NADH ion from the A+2 isotopomer of ambient NAD⁺. Therefore, analogous to the quantification of glycine (3TMS) (FIG. 1), correction will be required for the determination of NADH in the presence of NAD⁺. In addition, MALDI-TOF generated a continuous evenly spaced background of signals (FIG. 9).

Within the mixed sample (FIG. 9, inset), we found isotopomers of the protonated molecular ions of NAD⁺ and NADH, which contained 15 ¹³C-atoms out of 21 carbon atoms present within NAD(H). Small amounts of labeled sodium adducts were present (data not shown). The presence of only 15 labeled carbon atoms was in agreement with the incorporation of non-labeled nicotinamide moieties into NAD(H), which originated from the nicotinic acid vitamin supplement contained in the yeast SD medium. The presence of non-labeled nicotinic acid (C₆H₅NO₂) in ¹³C-labeled yeast extracts was demonstrated above (Example 1).

The identification of NAD(H) within yeast extracts was confirmed by post source decay (PSD) fingerprints of the protonated molecular ion cluster which were recorded separately from the ambient δ¹³C and the ¹³C-saturated yeast extracts (FIG. 10). Analogous to the comparison of GC-EI-MS fragmentation pattern of isotopomers (FIG. 1), head-to-tail analyses of PSD fingerprints allows the verification of the correct choice of isotopomer pairs. Moreover, fragment analyses of the ¹²C-PSD and the ¹³C-PSD revealed the successive loss of three moieties containing 5 carbon atoms each, namely two ribose units and one adenine building block, as was indicated by mass differences of 5, 10, and 15, respectively. Due to the restricted resolution of PSD analyses, separate fingerprints of the protonated ions of NAD⁺ and NADH could not be obtained from mixtures. However, commercially available preparations of NAD⁺ and NADH indicated that some PSD fragments, for example the fragment m/z 649.4 [M-17]⁺, were highly specific. Fragment m/z 649.4 may result from facilitated neutral loss of NH₃ from the protonated NADH molecular ion. MALDI-TOF preparations of commercially available NAD⁺ exhibited variable amounts of NADH mainly in the form of ion m/z 666.13, whereas NAD⁺ was not detectable in preparations from NADH. This last finding indicated that the chosen MALDI-TOF procedure generates a reducing environment for chemical analyses which requires monitoring.

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TABLE 1
Table of yeast metabolites, which were represented by at least one mass
spectral tag (MST). Identification of MSTs was performed by standard
addition experiments. Identification required co-elution, mass spectral
similarity, and presence of differentially labeled isotopomers.
Amino acids
2-Aminoadipic acid
Alanine
Arginine
Asparagine
Aspartic acid
Cysteine
Glutamic acid
Glutamine
Glycine
Histidine
Homocysteine
Homoserine
Isoleucine
Leucine
Lysine
Methionine
Ornithine
Phenylalanine
Proline
Pyroglutamic acid
Serine
Threonine
Tryptophan
Tyrosine
Valine
Organic acids
Citramalic acid
Citric acid
Erythronic acid
Fumaric acid
Gluconic acid
Glyceric acid
Malic acid
Pantothenic acid
Succinic acid
Miscellaneous
Adenine
Ethanolamine
Nicotinic acid
Uracil
Urea
Fatty acids
9-(Z)-Octadecenoic acid
Hexadecanoic acid
Octadecanoic acid
Octadecenoic acid
Sterols
Ergosterol
Lanosta-8,24-dien-3-beta-ol
Sugars
alpha-D-Methylglucopyranoside
Arabinose
Ribose
Fructose
Fucose
Glucose
Isomaltose
Mannose
Trehalose
Polyols
Erythritol
Glycerol
myo-Inositol
Mannitol
Ribitol
Sorbitol
Phosphates
Fructose-6-phosphate
Glucose-6-phosphate
Galactose-6-phosphate
Glyceric acid-3-phosphate
Glycerol-2-phosphate
Glycerol-3-phosphate
Phosphoric acid

Table 2

The table includes all manually evaluated GC-EI-MS isotopomer fragment pairs of identified and non-identified metabolite derivatives used for ¹³C-ITR metabolite profiling. The table comprises names of metabolite derivatives or of best matches, mass spectrum identifier (MS-ID) for cross-referencing with Table 3, mass to charge ratio (M/Z) characterising the fragment isotopomer pairs and deviation of retention time indices (ΔRI).

Table 3

Datafile in the format * . . . msp^a containing all curated GC-EI-TOF-MS mass spectra of MSTs from extracts of Saccharomyces cerevisiae strain BY4741.

The spectrum name was designed to allow sorting according to isotopomer, retention time index, experiment, and name, for example 12C_—1625.9_—1274EC17_Glutamic acid (3TMS) or 12C_—1802.0_—1313EC75_—[706; Xylitol (5TMS)]. Retention time indices are as observed within the indicated experiment. Names represent identifications by co-elution and mass spectral match^b; names in brackets indicate non-identified compounds and include the best mass spectral match. The chemical ID field was used to group isotopomer mass spectra by a common mass spectral ID (MS-ID), for example 163001-10-1 and 163001-11-1 representing ambient δ¹³C- and ¹³C-saturated isotopomers of glutamic acid (3TMS). This identifier does not represent a CAS registry number. The formatting of this field is predefined by AMDIS software. ^a The file format *.msp can be imported into NIST98 and NIST02 mass spectral comparison software (to be downloaded from http://chemdata.nist.gov/mass-spc/Srch_v1.7/index.html or AMDIS software (to be downloaded from http://chemdata.nist.gov/mass-spc/amdis/). ^b By-products observed in preparations of reference substances were marked (BP).

Table 4

Matrix of all mass spectral similarities of the MSTs from yeast which are presented in Table 3. A complete pair-wise matching was performed with NIST98 mass spectral search and comparison software.

Table 5

Table of identified and non-identified MSTs from extracts of Saccharomyces cerevisiae strain BY4741 and pure standard compounds. MSTs were classified into groups by hierarchical clustering of the complete symmetric matrix of pair-wise mass spectral match values (Table 4). The resulting clustering tree is shown in FIG. 4.

Table 6

Table of metabolite responses from GC-TOF-MS metabolite profiles of four sampling strategies (n=6), namely MEOH-, FILTER-, SPIN- and SPINW-sampling by two repeated wash and centrifugation cycles. All samplings were performed on a single batch culture of Saccharomyces cerevisiae strain BY4741 (A₅₉₅ ˜1.8). Metabolite responses were normalised by the average metabolite response observed within each sample. MSTs and fragments which comprised the metabolite responses in this set of experiments are indicated. Metabolites exhibiting more than 75% missing data in all types of sampling strategies were removed. Table 6A depicts the raw data values which gave rise to the average values depicted in Table 6B.

Table 7

Table of all pair-wise metabolite/metabolite co-response measures. Number of available pair-wise measurements, Euclidian distance, mutual information, Kendall's- and Pearson's correlation coefficient were calculated from the metabolite responses presented in Table 6. The global information content of the correlation measures is demonstrated in FIG. 6.

TABLE 2
		ISOTOPOMER
DERIVATIVE		PAIR	Δ
[BEST MATCH; NAME]	MS-ID	M/Z	RI
Alanine (2TMS)	110001	116_118	0.00
		190_192	0.00
		218_221	0.18
Glycine (3TMS)	133001	174_175	0.00
		248_249	0.00
		276_278	0.36
Threonine (2TMS)	132001	117_119	0.57
		219_221	0.93
		130_133	−0.75
Alanine (3TMS)	138002	188_190	0.00
		100_102	0.00
		262_264	0.18
Serine (3TMS)	138001	204_206	0.30
Aspartic acid (3TMS)	152002	232_235	0.00
		292_294	0.00
		306_309	0.25
Pyroglutamic acid (2TMS)	153002	156_160	0.00
		230_234	0.23
		258_263	0.23
Glutamic acid (3TMS)	163001	246_250	0.23
		128_131	0.00
		230_234	0.23
Phenylalanine (2TMS)	164001	218_220	0.45
		192_200	0.45
		266_274	0.23
Asparagine (3TMS)	168001	116_118	0.00
Ornithine (3TMS)	176006	174_175	0.23
		348_353	0.00
Ornithine (4TMS)	182002	142_146	0.00
		174_175	0.23
		420_425	0.00
Arginine (5TMS)	183001	157_161	0.25
		256_261	0.20
		373_379	0.43
Tyrosine (2TMS)	189006	179_186	0.25
		91_98	0.71
Lysine (4TMS)	192003	156_161	1.67
		174_175	0.00
		317_322	0.27
Lysine (3TMS)	186002	174_175	0.00
		200_206	0.00
		258_264	0.00
Tyrosine (3TMS)	194002	218_220	0.58
		280_288	0.00
		354_362	0.00
Glycerol (3TMS)	129003	218_221	0.00
		263_265	0.20
		293_296	0.00
Fructose methoxyamine (5TMS)	187002	217_220	0.23
		307_310	0.45
Fructose methoxyamine {BP} (5TMS)	188004	307_310	0.96
		217_220	0.00
Mannose methoxyamine (5TMS)	188002	205_207	0.23
		217_220	0.00
		319_323	0.23
Glucose methoxyamine (5TMS)	189002	364_368	−0.06
		343_349	0.24
		291_294	0.00
Glucose methoxyamine {BP} (5TMS)	191001	364_368	1.12
		343_349	1.97
		291_294	1.39
Mannitol (6TMS)	193002	217_220	1.06
		319_323	0.00
Sorbitol (6TMS)	193001	217_220	0.00
		319_323	0.00
Trehalose (8TMS); alpha-D-Glc-(1,1)-	274002	451_457	3.32
alpha-D-Glc		243_248	3.28
		435_441	3.32
Succinic acid (2TMS)	134001	247_251	0.18
		172_176	0.55
		248_252	0.67
Citramalic acid (3TMS)	148001	115_118	0.39
		247_251	0.39
		259_264	0.20
Malic acid (3TMS)	149001	233_236	0.00
		245_249	0.39
		335_339	0.18
Citric acid (4TMS)	182004	273_278	0.23
		347_352	0.23
		465_471	0.23
Glycerol-3-phosphate (4TMS)	177002	445_448	0.10
Fructose-6-phosphate methoxyamine	232002	217_220	0.00
(6TMS)		459_462	0.00
Glucose-6-phosphate methoxyamine	233002	471_475	−0.32
(6TMS)		160_162	0.32
[644; 2-Methyl-1,3-butanediol (2TMS)]	140003	117_119	0.00
		306_309	0.36
[700; 2-methyl-1,2-propanediol	141003	131_134	0.00
(2TMS)]		292_294	0.00
		277_279	0.36
[725; 2-Ketooctanoic acid (2TMS)]	146003	185_191	0.18
		212_219	0.36
		287_294	0.18
[545; 2,3-Dimethylsuccinic acid	149003	291_298	0.18
(2TMS)]		275_281	0.18
		207_209	0.18
[815; Ethyl-3(2H)-thiophenone]	150003	128_131	0.14
[729; N,N-Dimethyllysine methyl ester]	151003	128_131	0.71
		84_88	0.00
[680; 2,3-Dimethylsuccinic acid	158003	287_294	0.45
(2TMS)]		377_384	0.23
[882; Ornithine (3TMS)]	162001	142_146	0.00
		348_353	0.43
		115_117	0.00
[548; Leucine (2TBS)]	165002	315_320	0.00
		200_203	0.00
		330_335	−0.25
[612; 4-Aminobutyric acid (2TBS)]	175003	112_118	0.23
		274_280	0.25
		376_383	0.58
[636; 4R-Acetamido-2,3-(Z)-epoxy-4-	176005	184_189	0.23
(E)-hydroxycyclohexane (1TMS)]
[829; Orotic acid (3TMS)]	176003	254_258	0.25
		357_362	0.00
		269_274	−0.23
[757; 2-Desoxy-pentos-3-ylose	176004	231_235	0.00
dimethoxyamine (2TMS)]		315_321	0.61
[812; D-Xylofuranose (4TMS)]	177004	305_308	−0.15
[731; Erythrose (3TMS)]	184003	117_119	0.23
		217_220	0.23
		204_206	0.45
[826; beta-[[(5-methyl-2-	187004	241_245	0.20
thienyl)methylene]amino]-benzeneacetic		431_437	0.00
acid methyl ester]		153_157	0.23
[772; D-Glucose (5TMS)]	189005	204_206	0.10
[793; D-Galactono-1,4-lactone (4TMS)]	196004	217_220	0.00
		243_248	0.00
		361_367	0.55
[945; beta-D-Glucopyranose (5TMS)]	197002	191_192	0.00
		204_206	0.00
		217_220	0.00
[775; Dopamine (4TMS)]	200002	174_175	0.00
		317_324	0.55
		375_382	0.55
[680; Glycerol-2-phosphate (4TMS)]	203004	243_248	0.58
		258_263	0.58
		169_174	0.85
[766; beta-D-Methylglucopyranoside	203003	204_206	0.00
(4TMS)]		259_264	0.00
		319_323	0.00
[607; Putrescine (4TMS)]	204003	375_379	−0.18
[756; beta-D-Methylglucopyranoside	209004	204_206	0.27
(4TMS)]		319_323	0.27
		243_248	0.55
[662; Ribose-5-phosphate	211004	299_299	0.00
methoxyamine {BP} (5TMS)]		315_315	0.00
[648; Ethylamine (2TMS)]	216002	174_175	0.00
		217_220	0.00
		345_349	−0.27
[705; 2-Ketogluconic acid (5TMS)]	217002	437_442	0.00
		257_262	0.00
		217_220	0.27
[733; Threitol (4TMS)]	218001	217_220	0.27
[715; Erythritol (4TMS)]	226001	373_382	0.46
		217_220	0.32
[945; Uridine (3TMS)]	248002	217_220	0.32
		259_264	0.32
[644; Erythritol (4TMS)]	252002	446_454	0.64
		217_220	0.00
[895; Isomaltose methoxyamine	281001	204_206	0.32
(8TMS)]		361_367	0.32
[542; Maltose methoxyamine {BP}	282003	204_206	0.80
(8TMS)]

TABLE 3
NAME: 13C_1731.2_1313EC11_Ribitol (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 173001-11-1
RI: 1731
RT: 10.550
NUM PEAKS: 41
(70	3)	(72	18)	(73	1000)	(74	80)	(75	63)
(87	8)	(89	7)	(90	22)	(103	32)	(104	189)
(105	13)	(106	5)	(119	83)	(131	28)	(132	120)
(133	70)	(134	12)	(146	11)	(147	318)	(148	50)
(149	30)	(191	50)	(192	20)	(206	53)	(207	98)
(208	18)	(209	6)	(220	215)	(221	71)	(222	20)
(223	4)	(248	15)	(279	9)	(280	4)	(281	4)
(310	23)	(311	6)	(322	8)	(323	42)	(324	12)
(325	5)
NAME: 13C_1318.4_1313EC16_Proline (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 132003-11-1
RI: 1318
RT: 6.620
NUM PEAKS: 19
(70	7)	(71	17)	(72	28)	(73	600)	(74	60)
(80	7)	(84	5)	(85	17)	(86	5)	(115	6)
(128	4)	(142	4)	(143	3)	(144	20)	(145	39)
(146	1000)	(147	90)	(148	33)	(220	38)
NAME: 13C_1318.9_1313EC16_Threonine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 132001-11-1
RI: 1319
RT: 6.627
NUM PEAKS: 58
(73	1000)	(75	547)	(76	49)	(77	23)	(79	8)
(81	58)	(82	5)	(88	115)	(89	29)	(90	4)
(91	3)	(92	3)	(93	7)	(96	4)	(102	45)
(103	54)	(104	22)	(105	15)	(106	4)	(114	3)
(116	11)	(117	80)	(118	56)	(119	667)	(120	55)
(121	21)	(129	2)	(130	7)	(132	40)	(133	663)
(134	170)	(135	38)	(136	6)	(149	335)	(150	30)
(151	12)	(153	3)	(159	5)	(161	7)	(162	31)
(178	4)	(190	2)	(191	2)	(192	2)	(205	7)
(206	17)	(207	10)	(208	3)	(210	2)	(221	193)
(222	33)	(223	27)	(224	5)	(225	3)	(234	5)
(235	3)	(252	18)	(253	3)
NAME: 13C_1413.9_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 141004-11-1
RI: 1414
RT: 7.745
NUM PEAKS: 27
(72	44)	(73	604)	(74	142)	(75	1000)	(76	120)
(77	113)	(87	85)	(88	70)	(103	47)	(104	71)
(105	62)	(106	26)	(117	85)	(118	29)	(119	145)
(120	39)	(121	447)	(132	323)	(133	198)	(148	76)
(151	59)	(160	25)	(161	22)	(162	190)	(163	21)
(164	15)	(177	23)
NAME: 13C_1420.9_1313EC16_Alanine {BP} (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 142001-11-1
RI: 1421
RT: 7.827
NUM PEAKS: 34
(72	122)	(73	1000)	(74	112)	(75	354)	(76	29)
(87	18)	(88	23)	(100	78)	(101	25)	(102	73)
(103	27)	(104	12)	(115	7)	(117	42)	(118	517)
(119	48)	(120	17)	(131	20)	(133	52)	(134	8)
(146	38)	(147	353)	(148	56)	(149	49)	(162	420)
(163	42)	(164	15)	(190	15)	(192	115)	(193	20)
(236	20)	(265	75)	(266	15)	(267	6)
NAME: 13C_1489.8_1313EC16_Malic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 149001-11-1
RI: 1490
RT: 8.637
NUM PEAKS: 59
(70	3)	(72	30)	(73	1000)	(74	90)	(75	140)
(76	9)	(87	10)	(101	31)	(102	8)	(103	53)
(104	6)	(105	6)	(115	10)	(117	23)	(118	23)
(119	9)	(131	30)	(132	11)	(133	127)	(134	17)
(135	12)	(143	7)	(146	10)	(147	413)	(148	62)
(149	46)	(150	5)	(151	9)	(175	29)	(176	9)
(177	30)	(178	12)	(189	19)	(190	16)	(191	60)
(192	20)	(193	6)	(206	5)	(207	4)	(217	8)
(220	12)	(221	11)	(234	7)	(235	6)	(236	46)
(237	8)	(245	18)	(249	27)	(250	6)	(251	4)
(263	4)	(265	13)	(266	11)	(308	5)	(309	4)
(310	9)	(319	3)	(323	4)	(339	9)
NAME: 13C_1495.3_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 150003-11-1
RI: 1495
RT: 8.703
NUM PEAKS: 52
(72	21)	(73	574)	(74	66)	(75	184)	(76	15)
(77	11)	(86	8)	(87	17)	(88	7)	(89	6)
(95	3)	(100	5)	(101	37)	(102	45)	(103	20)
(104	15)	(105	7)	(115	11)	(116	6)	(117	26)
(118	9)	(119	37)	(120	3)	(121	3)	(129	6)
(130	47)	(131	1000)	(132	133)	(133	81)	(134	10)
(135	3)	(146	3)	(147	74)	(148	12)	(149	14)
(160	9)	(161	5)	(162	11)	(176	4)	(177	6)
(193	96)	(194	8)	(195	3)	(204	16)	(205	51)
(206	12)	(207	4)	(220	9)	(221	3)	(234	12)
(296	4)	(311	3)
NAME: 13C_1521.6_1313EC16_Aspartic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 152002-11-1
RI: 1522
RT: 8.925
NUM PEAKS: 74
(70	7)	(71	9)	(72	28)	(73	1000)	(74	104)
(75	156)	(76	11)	(77	8)	(84	3)	(85	6)
(86	7)	(87	13)	(88	4)	(89	5)	(100	13)
(101	93)	(102	157)	(103	26)	(104	15)	(105	4)
(115	6)	(116	7)	(117	17)	(118	23)	(119	40)
(120	4)	(121	5)	(130	5)	(131	28)	(132	42)
(133	52)	(134	11)	(135	7)	(145	17)	(146	10)
(147	157)	(148	28)	(149	26)	(150	4)	(162	3)
(163	21)	(164	4)	(173	3)	(174	7)	(175	11)
(176	9)	(178	5)	(189	3)	(190	44)	(191	11)
(192	5)	(203	3)	(204	40)	(205	11)	(206	13)
(207	4)	(218	4)	(219	21)	(220	71)	(221	18)
(222	7)	(233	4)	(234	20)	(235	357)	(236	64)
(237	30)	(238	4)	(248	4)	(249	3)	(294	5)
(309	10)	(310	3)	(338	5)	(353	3)
NAME: 13C_1594.8_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 159001-11-1
RI: 1595
RT: 9.493
NUM PEAKS: 33
(70	10)	(72	58)	(73	1000)	(74	105)	(75	173)
(86	10)	(87	21)	(100	20)	(101	51)	(102	30)
(115	14)	(117	40)	(118	15)	(131	20)	(133	37)
(139	12)	(144	17)	(145	36)	(146	575)	(147	211)
(148	48)	(174	9)	(175	15)	(189	15)	(190	388)
(191	40)	(192	14)	(220	128)	(221	21)	(222	9)
(293	36)	(294	8)	(295	4)
NAME: 13C_1630.8_1313EC16_Glutamic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 163001-11-1
RI: 1631
RT: 9.772
NUM PEAKS: 83
(70	7)	(71	9)	(72	28)	(73	1000)	(74	99)
(75	255)	(76	18)	(85	9)	(86	13)	(87	29)
(88	162)	(89	11)	(99	4)	(100	11)	(101	62)
(102	61)	(103	20)	(104	14)	(105	5)	(113	3)
(114	3)	(115	30)	(116	11)	(117	43)	(118	20)
(119	11)	(129	3)	(130	15)	(131	331)	(132	76)
(133	88)	(134	16)	(135	8)	(144	33)	(145	7)
(146	8)	(147	205)	(148	38)	(149	56)	(150	8)
(151	4)	(158	5)	(159	12)	(160	164)	(161	26)
(162	38)	(163	7)	(173	4)	(174	4)	(175	5)
(176	4)	(177	3)	(178	5)	(189	3)	(190	4)
(191	6)	(205	12)	(206	29)	(207	7)	(208	3)
(218	9)	(219	6)	(220	20)	(221	22)	(222	6)
(233	5)	(234	70)	(235	16)	(236	7)	(248	5)
(249	25)	(250	438)	(251	78)	(252	36)	(253	4)
(263	9)	(279	5)	(324	6)	(352	3)	(353	30)
(355	4)	(368	15)	(369	5)
NAME: 13C_1640.6_1313EC16_Phenylalanine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 164001-11-1
RI: 1641
RT: 9.848
NUM PEAKS: 69
(70	52)	(71	8)	(72	19)	(73	1000)	(74	93)
(75	105)	(76	6)	(83	12)	(86	6)	(87	20)
(96	12)	(97	17)	(98	163)	(99	14)	(100	5)
(101	171)	(104	9)	(110	3)	(111	13)	(112	3)
(113	3)	(117	8)	(118	5)	(119	5)	(124	3)
(125	6)	(126	10)	(127	11)	(128	12)	(132	59)
(133	33)	(134	7)	(135	3)	(138	5)	(139	8)
(140	6)	(141	6)	(145	4)	(146	4)	(147	156)
(148	30)	(149	13)	(153	3)	(154	3)	(155	3)
(159	3)	(161	4)	(163	9)	(168	13)	(169	4)
(170	5)	(175	4)	(184	9)	(185	9)	(198	3)
(199	23)	(200	267)	(201	24)	(202	8)	(205	8)
(213	10)	(219	10)	(220	377)	(221	82)	(222	33)
(223	5)	(274	23)	(275	7)	(303	6)
NAME: 13C_1707.8_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 171003-11-1
RI: 1708
RT: 10.369
NUM PEAKS: 168
(70	4)	(71	26)	(72	27)	(73	1000)	(74	90)
(75	126)	(76	6)	(79	3)	(80	3)	(85	14)
(86	12)	(87	22)	(88	9)	(89	101)	(90	12)
(91	8)	(92	4)	(93	3)	(99	4)	(101	49)
(102	11)	(103	36)	(104	12)	(105	6)	(106	4)
(108	3)	(113	3)	(115	13)	(116	10)	(117	37)
(118	20)	(119	7)	(120	5)	(121	4)	(129	25)
(130	8)	(132	31)	(133	39)	(134	7)	(136	5)
(139	3)	(143	9)	(144	7)	(145	31)	(146	9)
(147	130)	(148	49)	(149	14)	(150	6)	(157	6)
(158	7)	(159	72)	(160	46)	(161	12)	(162	11)
(163	11)	(164	4)	(171	4)	(172	3)	(174	8)
(175	63)	(176	14)	(177	20)	(183	5)	(184	3)
(186	4)	(188	8)	(189	14)	(190	12)	(191	5)
(193	4)	(196	4)	(205	6)	(206	7)	(214	4)
(215	3)	(216	3)	(217	3)	(220	13)	(227	3)
(232	8)	(233	7)	(234	6)	(235	14)	(236	4)
(239	3)	(245	3)	(246	3)	(248	21)	(249	13)
(250	4)	(254	3)	(256	4)	(260	3)	(261	4)
(262	4)	(268	3)	(270	4)	(272	3)	(276	15)
(277	28)	(278	15)	(279	105)	(280	21)	(285	3)
(286	6)	(290	3)	(291	3)	(292	7)	(293	4)
(298	5)	(299	5)	(300	4)	(306	5)	(307	10)
(308	6)	(309	5)	(314	5)	(315	3)	(316	3)
(320	5)	(321	11)	(322	7)	(328	3)	(338	4)
(340	3)	(342	3)	(344	3)	(346	4)	(349	3)
(351	8)	(367	4)	(368	3)	(370	3)	(376	4)
(378	3)	(379	4)	(380	5)	(398	3)	(400	3)
(401	4)	(404	3)	(409	3)	(425	3)	(429	4)
(438	3)	(449	4)	(450	3)	(456	4)	(457	4)
(475	3)	(480	5)	(481	3)	(483	3)	(484	3)
(487	6)	(488	3)	(505	3)	(506	3)	(510	4)
(514	3)	(519	3)	(523	3)	(531	3)	(534	4)
(536	3)	(537	3)	(543	4)
NAME: 13C_1720.2_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 172005-11-1
RI: 1720
RT: 10.465
NUM PEAKS: 47
(72	28)	(73	767)	(74	167)	(75	1000)	(76	86)
(77	40)	(78	9)	(86	16)	(87	224)	(88	272)
(90	186)	(91	21)	(92	6)	(101	36)	(116	9)
(117	111)	(118	155)	(131	56)	(133	189)	(134	15)
(135	6)	(143	64)	(144	35)	(145	9)	(146	20)
(148	72)	(149	39)	(151	5)	(159	269)	(160	555)
(161	142)	(162	121)	(163	37)	(164	9)	(173	7)
(175	5)	(176	53)	(177	668)	(178	59)	(179	31)
(205	11)	(223	14)	(233	71)	(234	26)	(235	11)
(279	3)	(280	26)
NAME: 13C_1746.9_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 175003-11-1
RI: 1747
RT: 10.672
NUM PEAKS: 13
(72	35)	(73	1000)	(74	98)	(75	217)	(88	144)
(89	106)	(117	50)	(118	371)	(147	203)	(190	40)
(221	108)	(280	293)	(281	49)
NAME: 13C_1769.9_1313EC16_Glycerol-3-phosphate (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 177002-11-1
RI: 1770
RT: 10.850
NUM PEAKS: 108
(70	5)	(72	26)	(73	1000)	(74	87)	(75	119)
(76	8)	(77	18)	(79	3)	(90	9)	(91	5)
(98	3)	(102	14)	(103	109)	(104	98)	(105	25)
(106	5)	(107	5)	(115	17)	(116	20)	(117	11)
(118	32)	(119	25)	(120	4)	(121	8)	(123	3)
(131	23)	(132	74)	(133	123)	(134	52)	(135	37)
(136	5)	(137	13)	(147	150)	(148	24)	(149	21)
(150	3)	(151	10)	(153	3)	(163	3)	(164	5)
(165	5)	(167	4)	(179	4)	(181	18)	(182	3)
(183	6)	(193	20)	(194	4)	(195	18)	(196	3)
(197	5)	(205	3)	(206	13)	(207	39)	(208	9)
(209	6)	(210	4)	(211	97)	(212	5)	(213	9)
(223	3)	(225	20)	(226	7)	(227	18)	(228	3)
(242	17)	(243	12)	(255	8)	(256	3)	(257	19)
(258	3)	(269	4)	(283	5)	(284	3)	(285	20)
(286	5)	(298	17)	(299	180)	(300	49)	(301	25)
(302	4)	(313	3)	(314	12)	(315	44)	(316	13)
(317	6)	(329	12)	(330	4)	(343	13)	(344	6)
(345	3)	(358	19)	(359	113)	(360	34)	(361	16)
(362	3)	(372	5)	(373	30)	(374	10)	(375	5)
(386	3)	(387	12)	(388	5)	(389	5)	(447	4)
(448	17)	(449	7)	(450	3)
NAME: 13C_1771.0_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 177003-11-1
RI: 1771
RT: 10.859
NUM PEAKS: 41
(83	83)	(87	766)	(101	497)	(111	47)	(112	24)
(129	41)	(130	121)	(143	46)	(159	137)	(160	296)
(172	89)	(173	999)	(174	192)	(175	1000)	(176	159)
(187	117)	(188	76)	(201	93)	(202	342)	(203	62)
(216	111)	(217	73)	(248	155)	(250	28)	(260	38)
(294	27)	(305	25)	(306	28)	(333	30)	(334	204)
(335	247)	(336	98)	(340	19)	(350	182)	(351	59)
(366	39)	(411	26)	(426	18)	(514	20)	(536	21)
(540	17)
NAME: 13C_1784.2_1313EC16_Glutamine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 178001-11-1
RI: 1784
RT: 10.961
NUM PEAKS: 88
(70	11)	(71	17)	(72	32)	(73	1000)	(74	139)
(75	301)	(76	22)	(77	12)	(84	4)	(85	23)
(86	13)	(87	52)	(88	14)	(89	7)	(90	5)
(99	5)	(100	9)	(101	46)	(102	33)	(103	13)
(105	3)	(113	4)	(114	3)	(115	28)	(116	32)
(117	64)	(118	33)	(119	9)	(129	13)	(130	12)
(131	97)	(132	43)	(133	111)	(134	15)	(135	7)
(142	3)	(143	49)	(144	20)	(145	11)	(146	22)
(147	164)	(148	67)	(149	37)	(150	6)	(157	5)
(158	17)	(159	262)	(160	744)	(161	87)	(162	32)
(163	3)	(172	4)	(173	3)	(174	6)	(175	5)
(176	3)	(177	8)	(188	3)	(189	6)	(190	13)
(191	4)	(203	3)	(204	3)	(205	67)	(206	15)
(207	6)	(217	4)	(218	4)	(219	9)	(220	19)
(221	10)	(231	7)	(232	5)	(233	27)	(234	15)
(235	12)	(248	9)	(249	94)	(250	17)	(251	7)
(262	6)	(263	3)	(277	5)	(278	7)	(305	7)
(352	15)	(353	5)	(367	5)
NAME: 13C_1821.6_1313EC16_Ornithine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 182002-11-1
RI: 1822
RT: 11.252
NUM PEAKS: 70
(73	736)	(74	117)	(85	13)	(86	15)	(87	130)
(88	16)	(89	6)	(90	6)	(100	18)	(101	85)
(102	54)	(103	54)	(104	17)	(105	3)	(113	6)
(114	14)	(115	25)	(116	26)	(117	41)	(128	4)
(129	9)	(130	81)	(131	77)	(132	32)	(144	19)
(145	41)	(146	1000)	(157	8)	(158	7)	(159	12)
(160	8)	(161	11)	(162	4)	(172	3)	(173	33)
(174	33)	(175	333)	(176	61)	(177	35)	(178	5)
(189	10)	(190	15)	(191	11)	(192	8)	(202	7)
(203	70)	(204	19)	(205	20)	(206	16)	(218	38)
(219	16)	(220	54)	(236	3)	(246	7)	(247	6)
(248	3)	(249	7)	(263	28)	(264	27)	(265	6)
(290	3)	(320	6)	(321	4)	(335	9)	(336	3)
(410	3)	(424	4)	(425	23)	(426	10)	(427	5)
NAME: 13C_1829.5_1313EC16_Arginine (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 183001-11-1
RI: 1830
RT: 11.313
NUM PEAKS: 91
(70	25)	(71	20)	(72	126)	(73	1000)	(74	244)
(75	99)	(76	7)	(84	6)	(85	76)	(86	27)
(87	34)	(88	13)	(89	11)	(90	13)	(98	3)
(99	11)	(100	73)	(101	58)	(102	55)	(103	16)
(104	14)	(113	4)	(114	6)	(115	21)	(116	14)
(117	57)	(118	14)	(123	5)	(128	13)	(129	32)
(130	22)	(131	50)	(132	36)	(133	33)	(134	6)
(142	4)	(143	18)	(144	42)	(145	105)	(146	201)
(147	110)	(148	35)	(149	10)	(156	4)	(157	9)
(158	14)	(159	46)	(160	60)	(161	521)	(162	59)
(163	20)	(171	4)	(172	35)	(173	37)	(174	16)
(177	9)	(187	3)	(188	14)	(189	9)	(190	10)
(191	5)	(192	6)	(201	3)	(202	3)	(203	3)
(204	4)	(205	3)	(217	3)	(218	3)	(219	17)
(220	29)	(221	6)	(222	3)	(234	3)	(235	5)
(245	8)	(246	4)	(248	4)	(249	18)	(250	3)
(259	4)	(260	15)	(261	189)	(262	37)	(263	16)
(264	6)	(274	4)	(289	3)	(335	3)	(364	5)
(379	7)
NAME: 13C_1835.5_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 184003-11-1
RI: 1836
RT: 11.359
NUM PEAKS: 91
(71	8)	(72	27)	(73	1000)	(74	86)	(75	140)
(76	11)	(77	9)	(86	13)	(87	45)	(88	75)
(89	12)	(90	37)	(91	4)	(101	21)	(102	20)
(103	39)	(104	73)	(105	17)	(106	3)	(114	12)
(115	14)	(116	30)	(117	21)	(118	38)	(119	123)
(120	11)	(121	4)	(129	4)	(130	7)	(131	40)
(132	78)	(133	97)	(134	21)	(135	10)	(143	5)
(146	18)	(147	251)	(148	42)	(149	44)	(150	6)
(151	3)	(157	3)	(158	4)	(160	44)	(162	23)
(163	16)	(164	16)	(165	3)	(175	28)	(176	13)
(177	27)	(178	10)	(179	4)	(188	11)	(189	13)
(190	5)	(191	45)	(192	65)	(193	13)	(194	4)
(202	3)	(203	8)	(204	21)	(205	6)	(206	87)
(207	37)	(208	9)	(217	8)	(218	12)	(219	6)
(220	87)	(221	72)	(222	17)	(223	5)	(232	10)
(233	51)	(234	14)	(235	41)	(236	24)	(237	7)
(250	8)	(263	3)	(278	4)	(279	3)	(307	8)
(322	12)	(323	10)	(324	4)	(337	20)	(338	4)
(412	4)
NAME: 13C_1843.2_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 184004-11-1
RI: 1843
RT: 11.419
NUM PEAKS: 29
(72	23)	(73	1000)	(74	79)	(75	100)	(89	6)
(90	16)	(102	10)	(103	40)	(104	57)	(115	9)
(118	21)	(119	59)	(131	26)	(132	62)	(133	64)
(134	13)	(147	221)	(148	39)	(149	25)	(191	44)
(192	259)	(193	43)	(194	17)	(206	349)	(207	66)
(208	24)	(220	129)	(222	12)	(235	5)
NAME: 13C_1870.4_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 187004-11-1
RI: 1870
RT: 11.629
NUM PEAKS: 85
(70	10)	(71	11)	(72	21)	(73	1000)	(74	88)
(75	68)	(76	3)	(84	5)	(85	15)	(86	5)
(87	7)	(90	9)	(98	4)	(99	8)	(100	17)
(101	8)	(102	6)	(103	19)	(104	27)	(105	4)
(113	4)	(114	3)	(115	6)	(117	6)	(118	5)
(119	21)	(127	7)	(128	7)	(129	6)	(130	5)
(131	20)	(133	46)	(134	7)	(135	4)	(141	3)
(142	4)	(143	8)	(144	4)	(145	3)	(147	111)
(148	18)	(149	12)	(155	6)	(156	11)	(157	84)
(158	15)	(159	8)	(170	7)	(171	41)	(172	25)
(173	31)	(175	3)	(177	6)	(185	5)	(186	10)
(187	4)	(200	5)	(201	9)	(202	3)	(206	12)
(213	4)	(214	6)	(215	9)	(216	3)	(229	4)
(230	11)	(231	5)	(243	6)	(244	82)	(245	658)
(246	137)	(247	56)	(248	7)	(273	11)	(274	3)
(275	3)	(318	3)	(319	5)	(347	3)	(348	3)
(362	4)	(436	3)	(437	12)	(438	5)	(452	3)
NAME: 13C_1879.2_1313EC16_Adenine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 188005-11-1
RI: 1879
RT: 11.698
NUM PEAKS: 8
(73	800)	(74	88)	(197	207)	(268	190)	(269	1000)
(270	172)	(283	51)	(284	190)
NAME: 13C_1892.4_1313EC16_Tyrosine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 189006-11-1
RI: 1892
RT: 11.800
NUM PEAKS: 102
(70	22)	(75	321)	(76	26)	(77	18)	(79	3)
(80	3)	(81	7)	(82	13)	(83	30)	(84	29)
(85	25)	(88	29)	(91	8)	(92	5)	(93	4)
(94	3)	(95	7)	(96	33)	(97	34)	(98	56)
(99	11)	(100	10)	(109	5)	(110	13)	(111	14)
(112	16)	(113	11)	(114	11)	(118	13)	(123	7)
(124	7)	(125	19)	(126	28)	(127	42)	(128	8)
(129	6)	(137	4)	(138	9)	(139	7)	(140	14)
(141	28)	(142	10)	(143	9)	(151	4)	(152	9)
(153	5)	(155	19)	(156	42)	(157	20)	(158	5)
(166	3)	(167	4)	(168	9)	(169	11)	(170	34)
(171	15)	(172	32)	(173	6)	(180	3)	(183	14)
(184	25)	(185	71)	(186	1000)	(187	144)	(188	36)
(197	3)	(198	6)	(199	6)	(200	19)	(201	5)
(202	3)	(203	5)	(212	3)	(213	3)	(214	8)
(215	26)	(216	102)	(217	12)	(221	48)	(223	5)
(226	3)	(227	12)	(228	5)	(229	4)	(231	3)
(245	4)	(260	3)	(264	3)	(272	3)	(273	4)
(290	3)	(295	3)	(296	3)	(301	7)	(302	5)
(307	3)	(317	3)	(318	5)	(319	32)	(320	7)
(321	5)	(334	4)
NAME: 13C_1940.3_1313EC16_Tyrosine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 194002-11-1
RI: 1940
RT: 12.115
NUM PEAKS: 99
(70	8)	(71	6)	(72	19)	(73	1000)	(74	91)
(75	113)	(76	7)	(77	4)	(82	3)	(83	7)
(84	6)	(85	7)	(86	4)	(87	17)	(88	3)
(96	10)	(97	11)	(98	15)	(99	3)	(100	4)
(101	167)	(102	27)	(103	12)	(104	7)	(110	5)
(111	5)	(112	7)	(113	3)	(114	3)	(115	3)
(116	4)	(117	6)	(118	4)	(119	3)	(124	3)
(125	5)	(126	6)	(127	4)	(130	3)	(131	15)
(132	52)	(133	25)	(134	6)	(137	3)	(138	4)
(139	3)	(140	5)	(141	10)	(142	3)	(145	3)
(146	4)	(147	109)	(148	19)	(149	10)	(152	4)
(153	3)	(154	6)	(155	7)	(156	19)	(157	4)
(158	3)	(159	3)	(160	4)	(161	5)	(163	9)
(168	5)	(169	4)	(170	15)	(171	8)	(172	9)
(175	4)	(182	3)	(183	5)	(184	10)	(185	8)
(186	69)	(187	10)	(188	4)	(198	3)	(199	4)
(200	16)	(201	3)	(205	6)	(214	3)	(215	8)
(219	14)	(220	594)	(221	105)	(222	50)	(223	5)
(273	7)	(287	9)	(288	55)	(289	10)	(290	4)
(362	13)	(363	6)	(364	3)	(391	6)
NAME: 13C_1294.2_1313EC11_Glycerol (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 129003-11-1
RI: 1294
RT: 6.336
NUM PEAKS: 46
(70	4)	(71	6)	(72	26)	(73	1000)	(74	89)
(75	84)	(76	6)	(87	15)	(88	7)	(89	19)
(90	45)	(101	6)	(102	14)	(103	82)	(104	365)
(105	39)	(106	14)	(118	41)	(119	384)	(120	31)
(132	83)	(134	45)	(147	644)	(148	102)	(149	71)
(150	9)	(160	4)	(161	4)	(164	11)	(175	5)
(176	5)	(177	71)	(178	42)	(179	11)	(180	3)
(192	31)	(206	71)	(207	276)	(208	61)	(209	26)
(220	24)	(221	133)	(222	26)	(223	12)	(265	3)
(296	18)
NAME: 13C_1326.8_1313EC11_Glycine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 133001-11-1
RI: 1327
RT: 6.720
NUM PEAKS: 59
(70	12)	(71	9)	(72	26)	(73	1000)	(74	86)
(75	61)	(86	14)	(87	313)	(88	26)	(89	14)
(99	5)	(100	23)	(101	171)	(102	32)	(103	32)
(104	5)	(105	5)	(113	7)	(114	5)	(115	11)
(116	18)	(117	52)	(118	12)	(119	13)	(129	3)
(139	44)	(131	52)	(132	15)	(133	163)	(134	23)
(135	12)	(147	310)	(148	50)	(149	24)	(159	25)
(160	14)	(161	16)	(162	3)	(173	11)	(174	15)
(175	905)	(176	161)	(177	73)	(178	14)	(188	3)
(190	14)	(191	3)	(204	11)	(205	3)	(206	3)
(247	9)	(248	6)	(249	144)	(250	39)	(251	18)
(252	3)	(278	44)	(279	11)	(280	6)
NAME: 13C_1340.7_1313EC11_Succinic acid (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 134001-11-1
RI: 1341
RT: 6.883
NUM PEAKS: 25
(72	25)	(73	546)	(74	56)	(75	378)	(76	27)
(87	13)	(88	12)	(89	9)	(103	13)	(115	8)
(116	8)	(117	9)	(118	25)	(131	22)	(132	95)
(133	51)	(134	11)	(147	1000)	(148	159)	(149	84)
(176	43)	(177	20)	(179	7)	(251	75)	(252	11)
NAME: 13C_1380.4_1313EC11_Alanine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 138002-11-1
RI: 1380
RT: 7.350
NUM PEAKS: 50
(70	25)	(71	27)	(72	36)	(73	999)	(85	23)
(86	22)	(99	10)	(100	47)	(102	790)	(103	93)
(113	12)	(114	10)	(116	233)	(117	68)	(129	6)
(130	72)	(131	95)	(133	261)	(135	18)	(139	3)
(144	6)	(147	370)	(148	35)	(158	6)	(159	28)
(160	10)	(161	9)	(173	24)	(174	28)	(176	25)
(177	6)	(187	3)	(188	7)	(189	26)	(190	1000)
(191	181)	(192	81)	(193	24)	(203	5)	(233	4)
(247	11)	(248	4)	(263	6)	(264	137)	(265	38)
(266	17)	(292	3)	(293	28)	(294	8)	(295	4)
NAME: 13C_1381.6_1313EC11_Serine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 138001-11-1
RI: 1382
RT: 7.365
NUM PEAKS: 58
(70	7)	(71	10)	(72	27)	(73	1000)	(74	104)
(75	158)	(76	11)	(77	6)	(85	8)	(86	7)
(87	22)	(88	11)	(89	19)	(90	9)	(100	10)
(101	122)	(103	22)	(104	63)	(105	10)	(106	3)
(115	14)	(117	25)	(118	70)	(119	26)	(120	4)
(131	29)	(132	46)	(133	73)	(134	24)	(135	8)
(145	7)	(146	11)	(147	163)	(148	31)	(150	6)
(159	5)	(160	7)	(161	5)	(162	6)	(163	7)
(174	9)	(175	10)	(176	9)	(177	5)	(204	7)
(205	28)	(206	318)	(207	57)	(208	25)	(218	3)
(219	16)	(220	169)	(221	37)	(222	15)	(223	3)
(280	17)	(281	5)	(309	8)
NAME: 13C_1405.3_1313EC11_Threonine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 140001-11-1
RI: 1405
RT: 7.644
NUM PEAKS: 71
(70	6)	(71	8)	(72	27)	(73	1000)	(74	100)
(75	135)	(76	9)	(77	5)	(85	7)	(86	6)
(87	28)	(88	23)	(89	9)	(99	3)	(100	5)
(101	93)	(102	167)	(103	43)	(104	18)	(105	7)
(115	12)	(116	7)	(117	45)	(118	20)	(119	219)
(120	19)	(121	8)	(130	13)	(131	141)	(132	73)
(133	92)	(134	30)	(135	9)	(145	8)	(146	7)
(147	153)	(148	30)	(149	23)	(150	3)	(159	6)
(160	16)	(161	14)	(162	6)	(163	6)	(173	4)
(175	8)	(176	3)	(177	3)	(178	5)	(189	7)
(190	3)	(191	5)	(192	7)	(204	3)	(205	51)
(206	17)	(207	8)	(219	5)	(220	86)	(221	309)
(222	60)	(223	26)	(224	3)	(234	6)	(292	3)
(293	53)	(294	16)	(295	30)	(296	8)	(297	3)
(324	9)
NAME: 13C_1411.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 141003-11-1
RI: 1411
RT: 7.711
NUM PEAKS: 27
(71	217)	(73	785)	(74	54)	(81	73)	(85	65)
(95	18)	(99	9)	(103	88)	(110	27)	(118	46)
(133	129)	(134	1000)	(135	90)	(136	21)	(147	231)
(148	38)	(149	62)	(150	9)	(157	6)	(191	18)
(192	16)	(207	10)	(279	9)	(280	7)	(294	126)
(295	28)	(296	14)
NAME: 13C_1440.4_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 144003-11-1
RI: 1440
RT: 8.056
NUM PEAKS: 54
(70	8)	(71	9)	(72	33)	(73	1000)	(74	143)
(75	437)	(76	41)	(77	20)	(85	6)	(86	6)
(87	16)	(88	12)	(89	12)	(90	3)	(91	6)
(100	5)	(101	13)	(102	67)	(103	23)	(104	27)
(105	4)	(115	6)	(116	7)	(117	20)	(118	262)
(119	143)	(120	18)	(121	4)	(131	31)	(132	279)
(133	59)	(134	17)	(146	7)	(147	171)	(148	46)
(149	22)	(150	4)	(161	4)	(162	39)	(163	455)
(164	40)	(165	17)	(175	6)	(176	8)	(191	5)
(204	16)	(205	3)	(222	13)	(237	29)	(238	5)
(248	8)	(249	38)	(250	6)	(266	10)
NAME: 13C_1458.8_1313EC11_Homoserine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 146001-11-1
RI: 1459
RT: 8.273
NUM PEAKS: 67
(70	8)	(71	11)	(72	31)	(73	1000)	(74	103)
(75	145)	(76	12)	(85	9)	(86	7)	(87	23)
(88	17)	(89	10)	(90	4)	(95	3)	(100	13)
(101	44)	(102	83)	(103	69)	(104	223)	(105	30)
(106	10)	(113	3)	(115	15)	(116	11)	(117	25)
(118	15)	(119	9)	(129	5)	(130	23)	(131	399)
(132	77)	(133	112)	(134	37)	(135	9)	(144	4)
(145	6)	(146	7)	(147	141)	(148	28)	(149	48)
(150	6)	(159	4)	(160	9)	(161	6)	(173	3)
(175	6)	(176	17)	(177	9)	(189	3)	(190	7)
(192	4)	(204	7)	(205	32)	(206	8)	(218	7)
(219	12)	(220	42)	(221	487)	(222	84)	(223	37)
(224	4)	(234	22)	(235	6)	(236	7)	(295	15)
(296	5)	(324	7)
NAME: 13C_1464.4_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 146003-11-1
RI: 1464
RT: 8.339
NUM PEAKS: 50
(70	22)	(71	24)	(72	83)	(73	580)	(75	242)
(76	18)	(77	19)	(83	4)	(84	7)	(85	32)
(86	46)	(87	10)	(88	5)	(89	4)	(99	8)
(100	22)	(101	44)	(105	4)	(113	5)	(114	5)
(115	14)	(116	7)	(129	24)	(130	14)	(133	60)
(134	9)	(135	5)	(147	1000)	(148	161)	(149	97)
(150	10)	(151	3)	(159	13)	(160	6)	(173	12)
(175	8)	(190	11)	(191	32)	(192	3)	(203	7)
(218	8)	(219	68)	(220	16)	(221	3)	(263	7)
(264	4)	(293	9)	(294	70)	(295	12)	(296	4)
NAME: 13C_1467.2_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 147003-11-1
RI: 1467
RT: 8.372
NUM PEAKS: 57
(71	42)	(73	1000)	(74	100)	(80	7)	(81	3)
(82	4)	(87	49)	(88	17)	(89	15)	(90	7)
(99	9)	(100	43)	(101	99)	(102	268)	(103	49)
(104	15)	(109	3)	(114	14)	(115	34)	(116	27)
(117	412)	(118	43)	(119	20)	(128	7)	(130	60)
(131	667)	(132	92)	(142	15)	(143	11)	(144	34)
(145	307)	(146	57)	(154	11)	(157	11)	(158	57)
(159	26)	(160	13)	(161	5)	(162	5)	(172	9)
(174	185)	(175	25)	(176	18)	(188	3)	(189	9)
(205	20)	(216	2)	(217	3)	(232	9)	(233	3)
(246	8)	(247	17)	(248	188)	(249	32)	(250	13)
(262	5)	(263	16)
NAME: 13C_1473.2_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 147002-11-1
RI: 1473
RT: 8.442
NUM PEAKS: 64
(74	1000)	(77	3)	(78	3)	(80	3)	(85	6)
(86	7)	(87	5)	(88	7)	(89	6)	(90	50)
(91	5)	(94	4)	(101	40)	(102	25)	(105	3)
(110	3)	(114	3)	(115	4)	(116	4)	(117	32)
(122	3)	(130	5)	(131	10)	(132	36)	(142	4)
(145	8)	(146	146)	(157	3)	(158	7)	(159	5)
(160	4)	(162	5)	(163	37)	(164	7)	(174	10)
(176	23)	(186	3)	(188	5)	(191	5)	(194	4)
(210	3)	(215	3)	(220	14)	(228	3)	(245	3)
(280	4)	(323	3)	(335	4)	(349	3)	(360	3)
(385	3)	(386	4)	(387	3)	(410	3)	(423	3)
(431	4)	(434	3)	(441	3)	(459	3)	(495	3)
(524	4)	(532	3)	(535	3)	(542	3)
NAME: 13C_1481.0_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 148002-11-1
RI: 1481
RT: 8.534
NUM PEAKS: 16
(71	19)	(73	1000)	(85	62)	(87	47)	(101	44)
(102	59)	(103	15)	(104	31)	(143	143)	(147	273)
(149	21)	(158	34)	(159	985)	(160	91)	(161	30)
(233	55)
NAME: 13C_1503.6_1313EC11_Erythritol (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 150002-11-1
RI: 1504
RT: 8.786
NUM PEAKS: 56
(73	1000)	(74	74)	(75	50)	(76	3)	(87	4)
(89	11)	(90	29)	(103	54)	(104	186)	(105	20)
(106	5)	(115	5)	(116	7)	(119	154)	(120	11)
(121	5)	(131	16)	(132	68)	(133	94)	(134	15)
(135	8)	(145	3)	(146	5)	(147	347)	(148	55)
(149	33)	(150	3)	(177	6)	(178	3)	(189	3)
(191	67)	(192	56)	(193	12)	(194	3)	(205	4)
(206	72)	(207	114)	(208	22)	(209	8)	(218	3)
(219	12)	(220	220)	(221	53)	(222	19)	(223	3)
(235	7)	(279	6)	(280	3)	(295	12)	(296	4)
(309	5)	(310	17)	(311	5)	(312	3)	(324	6)
(325	3)
NAME: 13C_1506.4_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 151002-11-1
RI: 1506
RT: 8.808
NUM PEAKS: 68
(75	501)	(76	44)	(87	77)	(93	13)	(101	233)
(102	965)	(115	44)	(116	44)	(117	1000)	(122	8)
(123	16)	(130	46)	(131	727)	(145	50)	(157	24)
(158	28)	(159	114)	(161	10)	(185	36)	(186	16)
(190	15)	(197	17)	(199	12)	(203	73)	(204	35)
(210	10)	(218	20)	(227	17)	(235	18)	(238	14)
(242	11)	(243	20)	(244	9)	(246	48)	(247	434)
(248	74)	(249	20)	(250	8)	(269	13)	(270	12)
(275	24)	(276	15)	(281	13)	(282	22)	(305	10)
(313	10)	(325	10)	(339	10)	(346	16)	(347	11)
(350	14)	(356	10)	(360	13)	(361	9)	(368	7)
(376	11)	(405	14)	(426	8)	(436	9)	(440	10)
(448	9)	(453	12)	(454	17)	(464	10)	(518	10)
(524	7)	(542	10)	(553	6)
NAME: 13C_1513.8_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 151003-11-1
RI: 1514
RT: 8.865
NUM PEAKS: 67
(70	12)	(72	37)	(73	1000)	(74	116)	(75	276)
(76	21)	(77	12)	(85	14)	(86	26)	(87	59)
(88	909)	(89	209)	(90	21)	(91	15)	(100	14)
(101	79)	(102	147)	(103	23)	(104	28)	(105	32)
(106	5)	(114	4)	(115	18)	(116	8)	(117	49)
(118	17)	(119	10)	(120	19)	(130	7)	(131	102)
(132	53)	(133	60)	(134	11)	(135	5)	(144	46)
(145	10)	(146	13)	(147	159)	(148	36)	(149	17)
(158	7)	(159	7)	(160	118)	(161	18)	(162	38)
(163	17)	(174	8)	(175	5)	(176	27)	(177	5)
(190	9)	(191	55)	(192	885)	(193	87)	(194	34)
(205	22)	(206	7)	(218	4)	(219	3)	(220	17)
(221	7)	(234	31)	(266	14)	(279	23)	(280	4)
(295	10)	(310	10)
NAME: 13C_1528.8_1313EC11_Pyroglutamic acid (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 153002-11-1
RI: 1529
RT: 8.981
NUM PEAKS: 56
(70	20)	(71	33)	(72	36)	(73	955)	(75	138)
(76	9)	(77	5)	(84	7)	(85	27)	(86	24)
(87	21)	(88	24)	(95	7)	(99	5)	(100	7)
(101	24)	(104	4)	(105	4)	(113	6)	(114	4)
(115	31)	(116	8)	(117	25)	(118	6)	(124	14)
(130	5)	(131	22)	(132	9)	(133	38)	(134	6)
(135	3)	(143	4)	(144	29)	(145	11)	(147	167)
(148	27)	(149	17)	(157	3)	(158	16)	(159	42)
(160	1000)	(161	89)	(162	38)	(173	4)	(191	4)
(218	12)	(232	4)	(233	4)	(234	83)	(235	14)
(236	6)	(262	6)	(263	72)	(264	12)	(265	6)
(278	3)
NAME: 13C_1537.7_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 154002-11-1
RI: 1538
RT: 9.050
NUM PEAKS: 66
(72	26)	(73	543)	(74	85)	(75	685)	(76	58)
(77	35)	(86	15)	(87	66)	(88	1000)	(89	26)
(90	6)	(91	6)	(100	6)	(101	10)	(102	10)
(103	26)	(104	22)	(105	5)	(115	13)	(116	6)
(117	14)	(118	44)	(119	21)	(120	3)	(131	17)
(132	47)	(133	58)	(134	13)	(135	5)	(143	3)
(144	45)	(145	7)	(146	14)	(147	81)	(148	44)
(149	25)	(150	4)	(158	3)	(159	4)	(160	76)
(161	24)	(162	225)	(163	24)	(164	10)	(176	8)
(177	39)	(178	440)	(179	41)	(180	17)	(190	8)
(191	78)	(192	6)	(193	3)	(206	21)	(207	3)
(218	3)	(234	43)	(235	8)	(236	4)	(252	17)
(253	3)	(263	6)	(280	3)	(281	39)	(282	7)
(283	3)
NAME: 13C_1561.1_1313EC11_Phenylalanine (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 157001-11-1
RI: 1561
RT: 9.232
NUM PEAKS: 85
(70	121)	(72	29)	(73	590)	(74	118)	(75	345)
(76	35)	(77	17)	(81	9)	(83	87)	(87	31)
(89	22)	(91	36)	(92	5)	(96	25)	(97	29)
(98	260)	(99	31)	(100	33)	(101	39)	(102	16)
(104	38)	(108	4)	(110	17)	(111	101)	(113	7)
(116	7)	(118	28)	(121	3)	(124	5)	(125	15)
(126	44)	(127	106)	(128	1000)	(129	4)	(132	186)
(133	42)	(134	19)	(138	3)	(139	18)	(140	5)
(143	9)	(145	5)	(148	414)	(149	40)	(150	22)
(154	4)	(158	4)	(159	63)	(161	7)	(169	9)
(174	3)	(175	14)	(177	4)	(184	13)	(185	13)
(200	3)	(202	8)	(213	33)	(214	6)	(218	4)
(220	56)	(221	15)	(222	63)	(223	9)	(224	5)
(230	3)	(231	19)	(232	3)	(235	3)	(237	4)
(244	3)	(251	7)	(286	3)	(296	3)	(303	3)
(304	3)	(396	5)	(397	4)	(403	3)	(449	3)
(470	3)	(500	3)	(506	3)	(544	3)	(565	3)
NAME: 13C_1575.2_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 157002-11-1
RI: 1575
RT: 9.341
NUM PEAKS: 57
(72	34)	(73	1000)	(74	121)	(75	221)	(76	16)
(77	8)	(86	3)	(89	7)	(102	8)	(103	39)
(105	6)	(111	5)	(115	6)	(118	29)	(119	11)
(131	25)	(132	9)	(133	75)	(134	10)	(135	6)
(145	5)	(146	52)	(147	430)	(148	119)	(149	87)
(150	12)	(151	5)	(161	6)	(162	62)	(163	9)
(175	8)	(176	3)	(177	4)	(178	13)	(191	10)
(192	109)	(193	19)	(194	7)	(207	4)	(221	19)
(222	13)	(235	4)	(236	35)	(237	6)	(266	27)
(267	8)	(280	7)	(281	89)	(282	16)	(283	6)
(294	8)	(308	6)	(310	8)	(355	4)	(383	3)
(384	12)	(385	5)
NAME: 13C_1580.5_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 158002-11-1
RI: 1581
RT: 9.382
NUM PEAKS: 104
(109	37)	(110	25)	(111	46)	(112	30)	(122	61)
(123	71)	(124	68)	(125	82)	(126	60)	(127	104)
(128	25)	(185	88)	(186	1000)	(187	69)	(201	90)
(271	13)	(273	13)	(274	22)	(275	84)	(276	11)
(287	20)	(289	11)	(290	89)	(291	20)	(346	12)
(347	17)	(360	14)	(362	24)	(363	18)	(364	28)
(365	31)	(366	12)	(371	19)	(379	10)	(392	14)
(398	19)	(402	20)	(437	15)	(438	18)	(439	19)
(440	12)	(441	19)	(442	16)	(445	22)	(446	11)
(447	25)	(448	10)	(449	19)	(450	40)	(451	27)
(455	31)	(456	21)	(457	29)	(458	29)	(459	30)
(461	39)	(463	27)	(464	23)	(465	27)	(466	30)
(467	38)	(469	29)	(470	25)	(471	20)	(472	24)
(473	43)	(474	32)	(476	28)	(477	16)	(478	29)
(479	17)	(480	18)	(482	31)	(483	18)	(486	21)
(488	26)	(489	20)	(492	18)	(493	12)	(495	26)
(496	33)	(498	20)	(500	17)	(502	14)	(503	13)
(504	27)	(505	22)	(510	15)	(513	15)	(514	29)
(515	20)	(517	18)	(527	15)	(529	16)	(532	21)
(533	14)	(538	14)	(540	17)	(542	20)	(543	16)
(548	17)	(549	21)	(555	14)	(558	10)
NAME: 13C_1581.9_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 158003-11-1
RI: 1582
RT: 9.393
NUM PEAKS: 86
(70	8)	(71	9)	(72	48)	(73	1000)	(74	160)
(75	299)	(76	16)	(85	4)	(86	6)	(87	9)
(91	25)	(100	3)	(101	22)	(102	9)	(103	28)
(104	5)	(105	4)	(115	8)	(116	3)	(117	49)
(118	42)	(119	45)	(130	8)	(131	33)	(133	100)
(134	14)	(135	9)	(145	4)	(146	17)	(147	386)
(148	86)	(149	84)	(150	12)	(151	5)	(161	7)
(162	70)	(163	20)	(164	5)	(175	15)	(176	5)
(177	8)	(178	3)	(190	3)	(191	40)	(192	12)
(193	6)	(204	3)	(205	3)	(206	7)	(207	9)
(219	6)	(220	51)	(221	32)	(222	11)	(223	6)
(234	6)	(235	4)	(236	38)	(237	10)	(238	4)
(249	4)	(250	4)	(263	8)	(264	5)	(265	41)
(266	24)	(267	7)	(280	12)	(281	161)	(282	30)
(283	14)	(293	3)	(294	27)	(295	5)	(296	4)
(308	6)	(309	3)	(353	12)	(354	5)	(355	16)
(356	6)	(357	3)	(383	3)	(384	22)	(385	7)
(386	3)
NAME: 13C_1623.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 162001-11-1
RI: 1623
RT: 9.712
NUM PEAKS: 90
(70	9)	(71	13)	(72	63)	(73	1000)	(74	759)
(75	136)	(76	14)	(84	3)	(85	16)	(86	12)
(87	23)	(88	13)	(89	37)	(90	8)	(91	3)
(99	5)	(100	15)	(101	54)	(102	80)	(103	118)
(104	24)	(105	11)	(110	3)	(113	3)	(114	6)
(115	13)	(116	15)	(117	88)	(118	26)	(119	28)
(120	3)	(129	4)	(130	26)	(131	83)	(132	59)
(133	42)	(134	10)	(135	3)	(143	3)	(144	15)
(145	37)	(146	650)	(147	215)	(148	66)	(149	17)
(150	3)	(157	4)	(158	17)	(159	16)	(160	8)
(161	11)	(162	61)	(163	13)	(164	6)	(173	10)
(174	18)	(175	14)	(176	7)	(177	4)	(189	5)
(190	9)	(191	10)	(192	6)	(203	6)	(204	3)
(205	6)	(206	42)	(207	8)	(208	3)	(218	7)
(219	14)	(220	47)	(221	15)	(222	5)	(232	4)
(233	4)	(234	4)	(235	8)	(236	8)	(246	4)
(247	4)	(248	31)	(249	25)	(263	8)	(264	11)
(265	3)	(352	3)	(353	26)	(354	8)	(355	4)
NAME: 13C_1652.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 165002-11-1
RI: 1652
RT: 9.937
NUM PEAKS: 30
(73	1000)	(74	90)	(85	29)	(87	28)	(101	53)
(115	94)	(116	75)	(117	31)	(129	25)	(130	62)
(131	57)	(144	26)	(145	14)	(146	115)	(147	159)
(158	27)	(159	26)	(173	81)	(174	40)	(202	21)
(203	244)	(204	48)	(205	17)	(217	20)	(232	24)
(319	17)	(320	165)	(321	41)	(322	17)	(335	14)
NAME: 13C_1659.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 166002-11-1
RI: 1659
RT: 9.991
NUM PEAKS: 24
(70	15)	(71	66)	(72	17)	(73	1000)	(74	74)
(90	26)	(99	14)	(103	36)	(104	137)	(113	15)
(119	132)	(131	28)	(132	39)	(133	76)	(147	266)
(148	36)	(161	16)	(173	36)	(191	58)	(203	85)
(206	309)	(207	116)	(208	32)	(220	52)
NAME: 13C_1670.3_1313EC11_Arabinose methoxyamine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer |RI: 1670 |RI: 1670
|RI: 1670
CASNO: 167002-11-1
RI: 1670
RT: 10.078
SOURCE: C: \KOPKA\AMDIS32\LIB\File2.msp
NUM PEAKS: 63
(71	18)	(73	1000)	(74	76)	(88	12)	(90	17)
(103	60)	(104	402)	(105	56)	(106	16)	(119	44)
(120	9)	(121	7)	(131	35)	(132	57)	(133	84)
(134	45)	(135	9)	(147	227)	(148	39)	(149	25)
(150	5)	(161	12)	(162	43)	(163	19)	(164	8)
(174	7)	(177	14)	(190	5)	(191	61)	(192	25)
(193	9)	(203	10)	(205	7)	(206	22)	(207	28)
(208	11)	(216	4)	(217	16)	(219	12)	(220	206)
(221	43)	(222	21)	(235	19)	(237	5)	(240	4)
(261	7)	(265	11)	(275	5)	(282	3)	(298	4)
(307	7)	(310	73)	(311	22)	(312	11)	(371	5)
(440	6)	(477	5)	(493	4)	(504	4)	(522	5)
(523	4)	(568	3)	(584	3)
NAME: 13C_1683.3_1313EC11_Asparagine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 168001-11-1
RI: 1683
RT: 10.179
NUM PEAKS: 90
(70	10)	(71	19)	(72	41)	(73	1000)	(74	145)
(75	265)	(76	21)	(77	12)	(84	5)	(85	11)
(86	10)	(87	17)	(88	8)	(89	5)	(90	7)
(99	4)	(100	18)	(101	69)	(102	71)	(103	19)
(115	9)	(116	30)	(117	54)	(118	391)	(119	39)
(120	18)	(128	12)	(129	3)	(130	12)	(131	42)
(132	47)	(133	102)	(134	195)	(135	23)	(136	7)
(143	9)	(144	119)	(145	21)	(146	25)	(147	160)
(148	29)	(149	27)	(150	4)	(158	4)	(159	5)
(160	4)	(161	5)	(162	46)	(163	7)	(164	3)
(172	3)	(173	18)	(174	9)	(175	10)	(176	4)
(177	3)	(188	4)	(189	108)	(190	32)	(191	12)
(192	8)	(202	5)	(203	3)	(204	35)	(205	11)
(206	14)	(207	3)	(208	3)	(216	4)	(217	4)
(218	20)	(219	12)	(220	31)	(221	7)	(222	3)
(232	4)	(233	10)	(234	146)	(235	28)	(236	13)
(246	3)	(247	9)	(248	4)	(249	4)	(262	26)
(263	8)	(264	3)	(320	4)	(337	7)	(352	6)
NAME: 13C_1713.4_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer |RI: 1713 |RI: 1713
CASNO: 171008-11-1
RI: 1713
RT: 10.412
SOURCE: C: \KOPKA\AMDIS32\LIB\File2.msp
NUM PEAKS: 115
(73	1000)	(74	100)	(90	38)	(92	9)	(104	419)
(105	30)	(106	13)	(107	7)	(118	17)	(119	145)
(120	11)	(132	179)	(137	6)	(165	7)	(177	13)
(180	7)	(191	48)	(192	41)	(193	8)	(194	4)
(206	48)	(207	173)	(208	35)	(209	14)	(213	8)
(220	500)	(221	137)	(222	54)	(223	11)	(224	6)
(225	9)	(227	8)	(238	7)	(240	6)	(248	35)
(249	12)	(253	4)	(265	10)	(267	7)	(270	5)
(279	17)	(280	8)	(282	6)	(283	4)	(284	4)
(286	6)	(289	9)	(294	13)	(295	8)	(296	8)
(308	8)	(309	16)	(310	68)	(311	24)	(312	15)
(313	7)	(314	7)	(316	7)	(321	9)	(322	12)
(323	57)	(324	24)	(325	10)	(326	5)	(329	7)
(330	4)	(336	5)	(339	7)	(344	4)	(346	4)
(347	5)	(349	6)	(353	7)	(355	9)	(359	7)
(377	6)	(383	8)	(388	5)	(390	5)	(391	4)
(392	7)	(393	5)	(398	8)	(399	8)	(400	5)
(402	4)	(406	4)	(407	6)	(408	5)	(410	6)
(413	7)	(416	9)	(427	4)	(431	5)	(452	6)
(454	7)	(458	6)	(459	13)	(464	4)	(466	9)
(476	4)	(479	5)	(482	3)	(488	6)	(490	4)
(493	5)	(498	8)	(502	4)	(503	6)	(508	7)
(509	4)	(524	7)	(558	7)	(567	6)	(596	3)
NAME: 13C_1758.0_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 176005-11-1
RI: 1758
RT: 10.758
NUM PEAKS: 108
(70	54)	(71	49)	(72	115)	(73	588)	(74	1000)
(75	240)	(76	25)	(77	13)	(79	10)	(80	3)
(81	3)	(83	6)	(84	12)	(85	92)	(86	33)
(87	45)	(88	46)	(89	129)	(90	23)	(91	6)
(92	3)	(93	5)	(94	3)	(95	3)	(97	4)
(98	7)	(99	31)	(100	145)	(101	43)	(102	33)
(103	14)	(104	26)	(105	7)	(106	3)	(109	3)
(111	4)	(112	4)	(113	9)	(114	7)	(115	28)
(116	25)	(117	26)	(118	29)	(119	6)	(124	3)
(125	3)	(126	3)	(127	7)	(128	33)	(129	40)
(130	13)	(131	27)	(132	58)	(133	39)	(134	7)
(135	4)	(140	3)	(141	4)	(142	3)	(143	24)
(144	23)	(145	42)	(147	55)	(148	26)	(149	12)
(150	3)	(156	5)	(157	8)	(158	10)	(159	19)
(160	12)	(161	10)	(162	22)	(163	7)	(164	3)
(169	4)	(171	4)	(172	18)	(173	35)	(174	11)
(177	71)	(178	6)	(179	5)	(187	8)	(188	38)
(189	364)	(190	40)	(191	44)	(192	14)	(193	3)
(202	5)	(203	3)	(211	6)	(215	4)	(216	3)
(217	9)	(218	4)	(219	3)	(229	8)	(230	3)
(263	10)	(264	4)	(275	4)	(285	3)	(290	3)
(291	3)	(292	8)	(307	3)
NAME: 13C_1763.8_1313EC11_Ornithine (3TMS); Arginine {BP}
(3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 176006-11-1
RI: 1764
RT: 10.803
NUM PEAKS: 81
(70	11)	(71	13)	(72	84)	(73	1000)	(74	297)
(75	200)	(76	18)	(77	7)	(84	4)	(85	19)
(86	17)	(87	211)	(88	39)	(89	13)	(90	16)
(91	4)	(99	5)	(100	28)	(101	102)	(102	47)
(103	40)	(104	13)	(105	4)	(113	8)	(114	12)
(115	18)	(116	23)	(117	32)	(118	18)	(119	11)
(129	5)	(130	78)	(131	77)	(132	41)	(133	44)
(134	7)	(135	3)	(143	3)	(144	11)	(145	15)
(146	261)	(147	141)	(148	48)	(149	16)	(150	3)
(157	5)	(158	9)	(159	29)	(160	8)	(161	24)
(162	39)	(163	5)	(173	20)	(174	35)	(175	707)
(176	127)	(177	75)	(178	8)	(190	15)	(191	200)
(192	32)	(193	9)	(203	11)	(204	4)	(205	3)
(206	5)	(218	4)	(219	5)	(220	29)	(221	7)
(222	3)	(248	12)	(249	55)	(250	10)	(251	4)
(263	16)	(264	5)	(352	4)	(353	32)	(354	10)
(355	4)
NAME: 13C_1774.2_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 177004-11-1
RI: 1774
RT: 10.884
NUM PEAKS: 50
(72	17)	(73	1000)	(74	81)	(75	72)	(76	10)
(86	12)	(90	6)	(100	4)	(114	5)	(115	9)
(116	8)	(119	14)	(131	33)	(132	38)	(133	51)
(144	3)	(145	9)	(146	30)	(147	249)	(148	41)
(149	31)	(150	4)	(161	6)	(164	6)	(174	23)
(178	3)	(192	29)	(205	3)	(206	14)	(219	17)
(220	481)	(221	105)	(222	43)	(223	6)	(235	45)
(236	11)	(237	4)	(248	7)	(249	6)	(250	3)
(261	3)	(262	13)	(263	4)	(295	6)	(308	13)
(309	4)	(322	4)	(455	4)	(456	12)	(457	6)
NAME: 13C_1794.5_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 179002-11-1
RI: 1795
RT: 11.041
NUM PEAKS: 162
(70	14)	(72	26)	(75	306)	(76	47)	(80	8)
(82	13)	(85	28)	(86	32)	(87	461)	(90	19)
(92	13)	(95	16)	(100	20)	(101	158)	(103	58)
(113	26)	(122	10)	(124	13)	(126	10)	(129	16)
(130	39)	(141	10)	(143	14)	(144	19)	(146	33)
(154	12)	(160	115)	(161	74)	(171	23)	(175	1000)
(176	168)	(177	62)	(178	27)	(180	10)	(181	13)
(182	16)	(187	19)	(188	16)	(191	91)	(192	23)
(196	14)	(199	9)	(212	11)	(213	15)	(214	15)
(215	10)	(224	11)	(226	8)	(232	10)	(233	18)
(239	12)	(241	7)	(244	12)	(245	12)	(247	15)
(250	15)	(256	13)	(257	14)	(258	16)	(259	12)
(260	21)	(262	21)	(266	13)	(269	10)	(272	10)
(273	7)	(274	11)	(275	10)	(276	12)	(277	19)
(288	18)	(289	7)	(290	19)	(291	7)	(296	12)
(308	13)	(309	9)	(311	10)	(312	8)	(316	11)
(317	18)	(318	23)	(322	13)	(324	11)	(332	18)
(335	14)	(337	14)	(339	10)	(340	8)	(346	9)
(349	18)	(350	81)	(351	30)	(352	15)	(357	10)
(369	11)	(370	9)	(372	13)	(373	13)	(374	13)
(379	11)	(380	12)	(383	9)	(384	15)	(385	9)
(386	22)	(390	12)	(398	8)	(404	16)	(406	8)
(407	13)	(413	9)	(414	14)	(421	14)	(423	25)
(424	20)	(426	9)	(427	17)	(433	9)	(435	8)
(438	12)	(447	9)	(453	12)	(456	13)	(463	11)
(464	13)	(466	9)	(468	9)	(470	14)	(471	12)
(476	12)	(477	21)	(478	11)	(480	12)	(481	12)
(482	14)	(483	14)	(487	10)	(490	14)	(494	8)
(496	12)	(503	19)	(510	17)	(511	12)	(513	17)
(515	11)	(517	11)	(522	15)	(524	17)	(525	9)
(530	11)	(534	13)	(537	12)	(546	9)	(547	9)
(549	9)	(555	8)	(565	11)	(567	11)	(571	12)
(577	5)	(593	4)
NAME: 13C_1809.0_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 181005-11-1
RI: 1809
RT: 11.153
NUM PEAKS: 13
(73	1000)	(118	18)	(119	58)	(131	53)	(133	66)
(147	162)	(148	33)	(192	423)	(193	87)	(206	721)
(207	121)	(208	38)	(220	107)
NAME: 13C_1813.5_1313EC11_Glyceric acid-3-phosphate (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 181003-11-1
RI: 1814
RT: 11.189
NUM PEAKS: 40
(72	21)	(73	1000)	(74	81)	(75	106)	(77	14)
(103	96)	(105	12)	(117	8)	(118	29)	(119	23)
(121	8)	(131	22)	(133	111)	(134	13)	(135	35)
(147	233)	(148	40)	(149	21)	(181	18)	(191	24)
(193	20)	(195	17)	(211	130)	(212	19)	(225	18)
(227	101)	(228	15)	(255	8)	(285	15)	(299	137)
(300	35)	(315	47)	(316	14)	(358	12)	(359	68)
(360	18)	(361	8)	(387	32)	(388	14)	(462	15)
NAME: 13C_1852.0_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 185004-11-1
RI: 1852
RT: 11.487
NUM PEAKS: 33
(75	1000)	(76	100)	(77	67)	(81	48)	(118	188)
(119	463)	(129	239)	(131	85)	(132	469)	(134	270)
(135	49)	(143	33)	(145	114)	(150	20)	(153	19)
(163	32)	(192	29)	(205	47)	(208	25)	(213	22)
(239	12)	(286	49)	(299	109)	(312	19)	(334	18)
(379	20)	(380	13)	(382	16)	(412	17)	(413	17)
(441	22)	(462	12)	(483	17)
NAME: 13C _1878.9_1313EC11_alpha-D-Methylglucopyranoside
(4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 188006-11-1
RI: 1879
RT: 11.695
NUM PEAKS: 45
(73	1000)	(74	100)	(76	41)	(77	11)	(93	16)
(96	2)	(97	2)	(100	6)	(113	3)	(118	35)
(121	13)	(122	5)	(123	3)	(127	2)	(134	235)
(135	26)	(136	8)	(150	39)	(151	4)	(167	13)
(168	3)	(169	3)	(171	2)	(174	17)	(179	2)
(189	9)	(196	2)	(197	6)	(205	20)	(206	500)
(223	22)	(224	3)	(245	9)	(246	2)	(247	2)
(250	3)	(268	7)	(269	33)	(270	6)	(271	2)
(277	4)	(284	5)	(293	10)	(351	2)	(383	4)
NAME: 13C_1882.2_1313EC11_Mannose methoxyamine (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 188002-11-1
RI: 1882
RT: 11.721
NUM PEAKS: 62
(70	6)	(72	18)	(73	1000)	(74	84)	(75	136)
(87	37)	(88	20)	(90	13)	(101	29)	(102	16)
(105	27)	(114	3)	(115	24)	(117	18)	(119	78)
(120	5)	(130	15)	(131	75)	(132	112)	(133	43)
(144	8)	(145	11)	(147	343)	(148	37)	(160	70)
(161	116)	(162	170)	(163	26)	(164	7)	(178	6)
(203	10)	(207	173)	(208	20)	(209	13)	(210	3)
(211	7)	(216	4)	(219	13)	(232	5)	(233	29)
(234	49)	(235	14)	(236	7)	(251	3)	(260	3)
(278	6)	(294	22)	(295	5)	(296	5)	(299	11)
(308	3)	(321	4)	(322	31)	(323	167)	(324	51)
(325	20)	(341	4)	(359	8)	(370	4)	(373	5)
(469	3)	(514	4)
NAME: 13C_1888.8_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 189005-11-1
RI: 1889
RT: 11.772
NUM PEAKS: 5
(192	571)	(193	87)	(194	40)	(206	1000)	(441	7)
NAME: 13C_1893.5_1313EC11_Glucose methoxyamine (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 189002-11-1
RI: 1894
RT: 11.808
NUM PEAKS: 91
(70	6)	(71	6)	(72	17)	(73	1000)	(74	98)
(75	91)	(76	4)	(85	5)	(86	10)	(87	33)
(88	6)	(89	45)	(90	33)	(91	5)	(100	3)
(101	22)	(102	16)	(103	42)	(104	131)	(105	53)
(106	10)	(114	4)	(115	11)	(116	24)	(117	15)
(118	14)	(119	126)	(120	11)	(121	5)	(129	4)
(130	10)	(131	46)	(132	186)	(133	106)	(134	39)
(135	10)	(144	4)	(145	12)	(146	24)	(147	486)
(148	82)	(149	48)	(150	6)	(159	4)	(160	9)
(161	126)	(162	232)	(163	49)	(164	17)	(173	6)
(174	6)	(175	4)	(176	7)	(177	9)	(178	6)
(189	4)	(190	7)	(191	52)	(193	7)	(203	6)
(204	5)	(205	6)	(207	240)	(208	47)	(209	22)
(218	5)	(219	18)	(220	131)	(221	38)	(222	15)
(223	3)	(232	3)	(233	39)	(234	19)	(235	23)
(236	8)	(237	3)	(247	3)	(248	7)	(249	6)
(250	4)	(261	3)	(264	3)	(275	4)	(306	3)
(308	6)	(310	5)	(322	14)	(323	188)	(368	5)
(380	3)
NAME: 13C_1914.8_1313EC11_Glucose methoxyamine {BP} (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 191001-11-1
RI: 1915
RT: 11.953
NUM PEAKS: 68
(73	1000)	(75	54)	(87	18)	(89	67)	(90	29)
(91	5)	(101	17)	(103	31)	(104	208)	(105	37)
(106	10)	(118	11)	(119	92)	(120	10)	(121	4)
(132	126)	(133	76)	(134	38)	(135	9)	(145	5)
(147	332)	(148	54)	(149	35)	(150	4)	(161	85)
(162	133)	(163	31)	(164	10)	(173	4)	(177	8)
(178	6)	(190	6)	(191	36)	(192	16)	(193	5)
(203	3)	(204	3)	(205	5)	(206	40)	(207	188)
(208	36)	(209	16)	(219	8)	(220	86)	(221	24)
(222	10)	(233	26)	(234	8)	(235	22)	(236	7)
(237	9)	(248	5)	(249	4)	(250	3)	(274	3)
(278	5)	(279	8)	(280	3)	(294	10)	(295	3)
(308	5)	(309	3)	(310	5)	(322	12)	(323	159)
(324	46)	(325	23)	(326	4)
NAME: 13C_1931.9_1313EC11_Sorbitol (6TMS); Glucitol (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 193001-11-1
RI: 1932
RT: 12.062
NUM PEAKS: 79
(71	4)	(72	20)	(73	1000)	(74	85)	(75	68)
(76	4)	(87	17)	(88	5)	(89	9)	(90	28)
(91	3)	(102	11)	(103	33)	(104	179)	(105	19)
(106	7)	(115	5)	(116	5)	(117	7)	(118	10)
(119	107)	(120	8)	(121	4)	(131	27)	(132	92)
(133	73)	(134	12)	(135	6)	(145	4)	(146	14)
(147	344)	(148	59)	(149	35)	(150	4)	(160	8)
(161	73)	(162	7)	(163	5)	(164	4)	(177	7)
(178	3)	(189	10)	(191	39)	(192	35)	(193	9)
(205	6)	(206	50)	(207	157)	(208	29)	(209	12)
(219	6)	(220	165)	(221	40)	(222	16)	(223	3)
(233	16)	(234	7)	(235	17)	(236	3)	(261	7)
(264	5)	(279	8)	(280	4)	(294	8)	(308	6)
(309	8)	(310	26)	(311	7)	(312	3)	(322	12)
(323	127)	(324	36)	(325	17)	(326	3)	(336	10)
(337	3)	(351	6)	(425	3)	(426	4)
NAME: 13C_1956.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 196004-11-1
RI: 1956
RT: 12.216
NUM PEAKS: 94
(70	4)	(72	20)	(73	1000)	(74	92)	(75	122)
(76	9)	(77	9)	(86	29)	(87	12)	(88	6)
(89	35)	(90	26)	(91	7)	(100	3)	(101	12)
(102	13)	(103	32)	(104	99)	(105	21)	(106	5)
(114	6)	(115	17)	(116	9)	(117	11)	(118	14)
(119	59)	(120	6)	(129	4)	(130	7)	(131	28)
(132	116)	(133	74)	(134	18)	(135	8)	(144	8)
(145	12)	(146	19)	(147	174)	(148	36)	(149	46)
(150	5)	(151	3)	(158	5)	(159	5)	(160	15)
(162	18)	(163	21)	(164	4)	(173	7)	(174	57)
(175	32)	(176	12)	(177	12)	(178	4)	(190	10)
(191	36)	(192	24)	(193	6)	(203	3)	(204	3)
(205	6)	(206	57)	(207	21)	(208	7)	(218	4)
(219	12)	(220	226)	(221	43)	(222	30)	(223	5)
(232	3)	(233	6)	(234	6)	(235	6)	(246	3)
(247	7)	(248	32)	(249	12)	(250	5)	(251	5)
(264	5)	(265	3)	(277	17)	(278	4)	(294	4)
(308	4)	(323	7)	(336	6)	(337	13)	(338	5)
(366	7)	(367	41)	(368	13)	(369	6)
NAME: 13C_1973.5_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 197002-11-1
RI: 1974
RT: 12.326
NUM PEAKS: 61
(70	4)	(72	19)	(73	1000)	(74	86)	(75	97)
(77	3)	(86	9)	(87	9)	(88	4)	(90	13)
(101	5)	(102	8)	(103	34)	(104	59)	(105	9)
(106	3)	(114	3)	(115	8)	(117	8)	(118	17)
(119	36)	(120	3)	(131	27)	(132	67)	(133	67)
(134	11)	(135	6)	(145	4)	(146	17)	(147	227)
(148	37)	(160	7)	(161	11)	(164	3)	(176	3)
(177	4)	(178	3)	(189	3)	(191	47)	(192	270)
(193	47)	(194	20)	(204	8)	(205	13)	(206	441)
(207	81)	(208	36)	(209	4)	(220	84)	(221	28)
(222	11)	(234	3)	(235	9)	(236	4)	(248	6)
(294	6)	(308	6)	(322	3)	(323	4)	(351	3)
(441	3)
NAME: 13C_1999.9_1313EC11_Gluconic acid (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 200001-11-1
RI: 2000
RT: 12.494
NUM PEAKS: 62
(73	1000)	(81	19)	(82	28)	(90	16)	(96	19)
(98	15)	(103	22)	(104	95)	(105	13)	(109	5)
(112	12)	(119	66)	(124	6)	(125	22)	(127	4)
(132	63)	(133	65)	(134	11)	(135	8)	(147	349)
(148	57)	(149	38)	(161	26)	(168	5)	(191	39)
(192	23)	(206	40)	(207	68)	(208	13)	(209	7)
(220	87)	(221	28)	(222	17)	(233	7)	(248	9)
(249	7)	(261	4)	(266	4)	(279	14)	(294	67)
(295	23)	(296	11)	(308	29)	(309	13)	(310	11)
(311	5)	(323	29)	(336	18)	(337	64)	(338	23)
(339	12)	(340	6)	(344	5)	(346	6)	(350	5)
(364	8)	(365	14)	(428	5)	(454	4)	(505	7)
(528	4)	(550	4)
NAME: 13C_2026.0_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 203003-11-1
RI: 2026
RT: 12.660
NUM PEAKS: 53
(71	4)	(73	1000)	(74	74)	(86	6)	(89	41)
(90	15)	(91	6)	(101	39)	(103	29)	(104	46)
(105	13)	(131	20)	(133	51)	(145	4)	(146	12)
(147	175)	(148	18)	(149	45)	(150	4)	(160	4)
(161	27)	(162	5)	(164	3)	(173	7)	(174	14)
(175	4)	(176	3)	(189	3)	(191	29)	(192	20)
(193	5)	(205	8)	(206	325)	(207	73)	(208	28)
(209	4)	(219	5)	(220	74)	(221	83)	(222	20)
(223	7)	(233	6)	(234	4)	(235	15)	(236	4)
(249	4)	(264	6)	(294	3)	(308	4)	(322	6)
(323	56)	(324	16)	(325	7)
NAME: 13C_2028.6_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 203002-11-1
RI: 2029
RT: 12.676
NUM PEAKS: 88
(70	33)	(71	34)	(72	236)	(74	190)	(75	1000)
(76	82)	(77	52)	(82	3)	(83	29)	(84	19)
(85	101)	(86	45)	(87	185)	(88	114)	(89	168)
(93	3)	(96	3)	(97	5)	(98	35)	(99	12)
(100	60)	(102	213)	(103	102)	(104	101)	(106	14)
(113	15)	(114	6)	(115	32)	(116	38)	(117	77)
(118	146)	(119	527)	(120	42)	(121	20)	(126	3)
(127	4)	(128	22)	(129	9)	(130	32)	(131	42)
(132	468)	(134	188)	(135	31)	(136	8)	(137	3)
(141	3)	(142	4)	(143	19)	(144	20)	(145	18)
(146	35)	(148	164)	(150	10)	(157	3)	(158	12)
(159	10)	(160	23)	(162	39)	(163	47)	(164	5)
(165	5)	(175	15)	(176	21)	(177	28)	(178	16)
(179	4)	(181	3)	(188	3)	(189	6)	(190	16)
(193	8)	(194	4)	(204	3)	(237	6)	(238	6)
(239	3)	(250	3)	(251	5)	(252	29)	(253	5)
(254	4)	(301	3)	(326	22)	(327	106)	(328	15)
(329	4)	(341	3)	(342	10)
NAME: 13C_2039.3_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 204003-11-1
RI: 2039
RT: 12.745
NUM PEAKS: 56
(73	1000)	(74	83)	(87	116)	(101	75)	(102	49)
(115	34)	(130	113)	(131	46)	(133	47)	(145	24)
(147	143)	(149	20)	(152	14)	(159	23)	(171	9)
(173	37)	(175	313)	(176	58)	(177	53)	(183	15)
(189	18)	(190	18)	(195	9)	(203	57)	(216	18)
(217	33)	(218	346)	(219	65)	(222	10)	(231	18)
(242	16)	(262	16)	(275	16)	(277	17)	(292	41)
(293	21)	(345	15)	(346	7)	(378	17)	(379	39)
(396	16)	(425	12)	(432	11)	(438	8)	(449	12)
(453	15)	(462	14)	(463	17)	(473	16)	(476	13)
(491	15)	(508	17)	(557	9)	(566	14)	(571	8)
(585	4)
NAME: 13C_2048.0_1313EC11_Hexadecanoic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 205001-11-1
RI: 2048
RT: 12.800
NUM PEAKS: 86
(70	8)	(72	95)	(73	1000)	(74	227)	(75	996)
(76	109)	(77	53)	(85	23)	(86	10)	(87	82)
(88	37)	(89	108)	(90	12)	(91	15)	(100	22)
(101	12)	(102	76)	(103	42)	(104	65)	(105	6)
(106	28)	(107	3)	(115	9)	(118	161)	(119	904)
(120	71)	(121	35)	(130	13)	(132	489)	(133	68)
(134	607)	(135	85)	(136	26)	(137	3)	(140	4)
(147	53)	(148	223)	(149	34)	(150	11)	(160	7)
(161	6)	(162	16)	(163	28)	(164	11)	(175	4)
(177	22)	(178	9)	(179	6)	(192	32)	(193	24)
(194	8)	(206	4)	(207	14)	(208	50)	(209	7)
(210	3)	(211	3)	(220	3)	(222	10)	(223	8)
(224	3)	(233	3)	(237	8)	(238	11)	(239	3)
(252	5)	(253	11)	(267	3)	(268	6)	(282	7)
(283	3)	(284	6)	(297	4)	(298	12)	(299	11)
(300	3)	(315	4)	(327	10)	(328	38)	(329	194)
(330	28)	(331	7)	(343	6)	(344	21)	(345	3)
(387	4)
NAME: 13C_2087.2_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 209004-11-1
RI: 2087
RT: 13.049
NUM PEAKS: 65
(71	8)	(72	21)	(73	1000)	(74	86)	(75	87)
(76	7)	(85	9)	(86	14)	(87	10)	(89	71)
(90	23)	(91	7)	(101	45)	(102	15)	(103	31)
(104	65)	(105	16)	(106	4)	(114	5)	(116	6)
(117	13)	(118	16)	(119	42)	(131	23)	(132	74)
(133	49)	(134	12)	(145	8)	(146	17)	(147	157)
(148	32)	(149	50)	(150	7)	(160	8)	(161	32)
(162	10)	(163	9)	(164	5)	(173	10)	(174	12)
(176	6)	(187	3)	(192	19)	(193	4)	(202	3)
(205	7)	(206	362)	(207	84)	(208	30)	(209	5)
(220	75)	(221	92)	(222	22)	(223	7)	(233	9)
(234	6)	(235	18)	(248	11)	(249	4)	(264	5)
(294	7)	(322	9)	(323	69)	(324	20)	(325	9)
NAME: 13C_2063.4_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 206001-11-1
RI: 2063
RT: 12.898
NUM PEAKS: 296
(70	45)	(71	26)	(72	65)	(74	180)	(75	213)
(79	27)	(80	24)	(81	33)	(86	33)	(87	255)
(89	32)	(91	29)	(95	34)	(99	33)	(100	24)
(101	131)	(103	110)	(105	33)	(106	48)	(109	37)
(112	26)	(113	32)	(114	36)	(115	62)	(116	33)
(117	99)	(118	52)	(119	205)	(120	42)	(122	42)
(125	21)	(126	20)	(128	33)	(130	37)	(131	72)
(132	33)	(133	116)	(135	31)	(137	25)	(139	26)
(140	51)	(141	19)	(142	25)	(143	28)	(144	40)
(145	42)	(147	308)	(148	107)	(149	59)	(150	23)
(151	45)	(153	31)	(157	31)	(159	31)	(160	60)
(161	48)	(164	31)	(165	42)	(166	22)	(167	21)
(168	24)	(169	27)	(171	23)	(173	40)	(174	56)
(175	1000)	(176	223)	(177	161)	(178	42)	(179	52)
(180	22)	(182	29)	(186	22)	(188	25)	(189	66)
(192	47)	(201	49)	(205	39)	(206	23)	(208	19)
(209	26)	(210	22)	(211	69)	(212	60)	(213	35)
(214	24)	(215	39)	(217	29)	(219	31)	(221	32)
(222	27)	(224	41)	(225	26)	(226	30)	(227	41)
(230	29)	(231	37)	(232	23)	(233	28)	(234	26)
(235	37)	(236	47)	(237	33)	(239	21)	(243	22)
(246	33)	(247	59)	(248	91)	(249	29)	(254	33)
(255	33)	(256	33)	(257	36)	(261	20)	(262	42)
(263	130)	(264	46)	(265	38)	(266	41)	(268	30)
(269	27)	(271	26)	(273	18)	(274	43)	(275	37)
(276	29)	(277	20)	(278	31)	(279	37)	(281	44)
(282	25)	(289	22)	(291	20)	(292	36)	(295	22)
(297	28)	(299	63)	(303	24)	(305	34)	(310	29)
(312	24)	(313	42)	(314	24)	(315	61)	(318	40)
(321	30)	(322	21)	(323	27)	(324	48)	(325	43)
(328	36)	(329	35)	(330	38)	(332	30)	(334	39)
(335	17)	(337	38)	(338	44)	(340	26)	(341	34)
(344	22)	(346	18)	(347	31)	(350	23)	(355	29)
(356	49)	(357	27)	(359	24)	(360	24)	(361	29)
(364	25)	(365	29)	(371	30)	(374	38)	(376	32)
(377	20)	(383	20)	(384	50)	(385	50)	(386	29)
(387	21)	(388	28)	(389	33)	(390	29)	(394	25)
(395	33)	(397	35)	(398	25)	(399	29)	(401	21)
(404	22)	(405	26)	(406	40)	(407	31)	(408	31)
(409	19)	(411	24)	(412	25)	(414	32)	(417	21)
(418	36)	(419	22)	(420	23)	(422	31)	(423	34)
(424	27)	(425	26)	(426	29)	(427	29)	(428	21)
(431	26)	(432	23)	(433	24)	(434	32)	(435	22)
(437	23)	(438	30)	(441	22)	(442	29)	(446	34)
(448	33)	(449	16)	(451	20)	(453	31)	(454	49)
(455	98)	(456	50)	(457	41)	(459	21)	(460	25)
(461	39)	(462	37)	(465	29)	(466	25)	(467	47)
(468	25)	(469	27)	(472	34)	(473	37)	(477	22)
(480	25)	(481	25)	(482	38)	(483	30)	(485	27)
(487	27)	(488	35)	(492	30)	(493	35)	(494	28)
(495	34)	(496	30)	(498	26)	(499	42)	(500	25)
(501	44)	(503	22)	(504	36)	(508	30)	(509	26)
(510	36)	(514	30)	(515	23)	(516	23)	(517	35)
(518	32)	(519	30)	(521	22)	(522	29)	(523	22)
(524	29)	(526	25)	(527	22)	(528	37)	(529	33)
(531	26)	(533	34)	(535	56)	(536	45)	(537	36)
(538	26)	(539	19)	(542	30)	(546	35)	(547	52)
(550	24)	(554	25)	(560	18)	(564	30)	(565	15)
(566	21)	(570	23)	(571	21)	(579	22)	(583	14)
(592	14)
NAME: 13C_2025.7_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 203004-11-1
RI: 2026
RT: 12.686
NUM PEAKS: 343
(70	22)	(71	55)	(72	44)	(73	1000)	(74	58)
(75	317)	(76	5)	(77	20)	(78	11)	(79	11)
(80	8)	(81	8)	(82	4)	(83	17)	(84	38)
(85	50)	(86	29)	(87	24)	(88	17)	(90	7)
(92	9)	(93	6)	(94	3)	(96	5)	(97	7)
(98	11)	(99	20)	(100	35)	(101	5)	(102	41)
(103	40)	(104	11)	(105	18)	(106	9)	(107	21)
(109	4)	(111	4)	(112	9)	(113	3)	(114	14)
(115	35)	(116	27)	(117	10)	(118	17)	(119	38)
(122	12)	(123	15)	(127	11)	(129	10)	(130	8)
(131	59)	(132	79)	(133	96)	(135	18)	(137	22)
(138	4)	(141	9)	(142	3)	(143	10)	(144	5)
(145	11)	(146	20)	(147	194)	(148	46)	(149	13)
(150	4)	(151	9)	(153	16)	(154	6)	(155	15)
(156	17)	(157	8)	(162	18)	(164	4)	(165	12)
(167	18)	(169	5)	(170	4)	(171	3)	(172	14)
(173	22)	(174	155)	(175	31)	(176	12)	(177	6)
(178	7)	(179	3)	(181	16)	(182	4)	(183	20)
(185	4)	(187	7)	(188	15)	(189	43)	(190	8)
(191	5)	(192	3)	(193	20)	(194	7)	(195	7)
(196	7)	(197	10)	(199	3)	(200	10)	(202	5)
(203	9)	(204	3)	(205	6)	(210	10)	(211	106)
(212	23)	(213	3)	(214	10)	(215	3)	(216	15)
(217	5)	(218	15)	(219	13)	(223	4)	(224	8)
(225	16)	(226	9)	(227	35)	(228	13)	(229	8)
(230	5)	(231	3)	(233	7)	(234	6)	(240	4)
(241	15)	(242	4)	(243	24)	(244	6)	(245	7)
(246	4)	(247	69)	(248	190)	(249	54)	(250	11)
(251	10)	(252	8)	(253	6)	(254	9)	(255	10)
(256	10)	(257	8)	(259	4)	(260	3)	(261	5)
(262	27)	(263	134)	(264	34)	(265	8)	(266	3)
(267	10)	(268	6)	(269	6)	(273	4)	(276	7)
(277	5)	(278	11)	(279	18)	(280	5)	(282	13)
(283	8)	(284	8)	(285	4)	(289	3)	(290	12)
(291	8)	(292	5)	(293	7)	(294	5)	(295	3)
(296	6)	(297	5)	(298	14)	(299	122)	(300	56)
(301	19)	(302	7)	(303	9)	(304	3)	(307	6)
(308	5)	(309	6)	(313	13)	(314	14)	(315	101)
(316	29)	(317	13)	(320	3)	(325	16)	(326	19)
(327	21)	(330	3)	(332	3)	(333	5)	(334	9)
(335	3)	(336	11)	(337	9)	(338	6)	(341	12)
(342	16)	(345	3)	(346	13)	(347	8)	(348	6)
(349	11)	(350	7)	(352	9)	(353	6)	(354	3)
(355	6)	(356	10)	(357	8)	(360	4)	(361	14)
(362	7)	(363	3)	(364	18)	(365	12)	(366	3)
(368	4)	(369	8)	(371	9)	(372	5)	(373	3)
(374	3)	(376	4)	(382	3)	(383	3)	(388	3)
(389	10)	(391	3)	(398	6)	(399	6)	(401	9)
(402	6)	(403	5)	(404	4)	(405	3)	(407	4)
(408	5)	(409	4)	(410	9)	(411	15)	(412	6)
(414	5)	(415	10)	(420	8)	(421	11)	(422	3)
(423	3)	(427	6)	(428	7)	(430	7)	(431	13)
(432	10)	(433	9)	(434	3)	(436	6)	(441	7)
(444	5)	(445	3)	(446	7)	(452	7)	(453	6)
(454	3)	(455	7)	(456	6)	(457	10)	(458	9)
(461	8)	(462	14)	(468	4)	(469	11)	(471	8)
(472	3)	(473	7)	(477	3)	(478	11)	(480	4)
(483	4)	(484	6)	(487	4)	(488	5)	(489	7)
(490	9)	(491	8)	(492	6)	(494	7)	(497	14)
(501	10)	(502	10)	(504	4)	(506	8)	(507	5)
(508	11)	(509	3)	(510	3)	(512	5)	(513	4)
(514	4)	(515	4)	(519	8)	(520	7)	(522	5)
(527	6)	(530	6)	(532	7)	(533	13)	(535	5)
(537	4)	(538	4)	(539	3)	(543	9)	(544	8)
(545	4)	(547	5)	(550	5)	(551	4)	(552	7)
(553	3)	(557	5)	(558	7)	(559	5)	(560	6)
(566	4)	(567	3)	(568	5)	(569	5)	(571	10)
(572	5)	(573	4)	(574	3)	(575	4)	(580	6)
(581	5)	(582	5)	(597	3)
NAME: 13C_2003.6_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 200002-11-1
RI: 2004
RT: 12.518
NUM PEAKS: 114
(72	48)	(73	434)	(74	140)	(75	206)	(76	23)
(77	11)	(86	16)	(87	216)	(88	32)	(89	13)
(94	5)	(99	11)	(100	68)	(101	111)	(102	42)
(103	22)	(113	10)	(114	7)	(115	34)	(116	31)
(117	50)	(118	51)	(123	5)	(129	15)	(130	72)
(131	114)	(134	7)	(135	7)	(137	5)	(143	27)
(144	16)	(145	12)	(146	126)	(150	6)	(152	4)
(156	9)	(157	13)	(158	7)	(159	27)	(160	50)
(163	4)	(169	5)	(173	28)	(174	22)	(175	1000)
(176	169)	(177	78)	(178	6)	(184	4)	(188	6)
(189	13)	(190	15)	(199	5)	(200	20)	(203	12)
(204	8)	(205	44)	(211	5)	(215	11)	(216	7)
(218	14)	(219	7)	(221	15)	(230	10)	(231	102)
(232	19)	(233	6)	(234	11)	(235	10)	(245	5)
(250	6)	(259	6)	(264	10)	(265	21)	(266	5)
(283	4)	(284	6)	(287	4)	(288	5)	(289	5)
(290	5)	(291	9)	(292	9)	(297	6)	(299	7)
(306	6)	(316	7)	(317	6)	(320	6)	(321	20)
(324	24)	(325	6)	(334	6)	(335	5)	(369	4)
(370	6)	(380	4)	(381	5)	(382	18)	(383	6)
(389	5)	(396	5)	(397	9)	(418	5)	(424	5)
(436	6)	(443	4)	(452	5)	(456	5)	(481	5)
(495	5)	(534	6)	(544	4)	(548	5)
NAME: 13C_1878.0_1313EC11_Fructose methoxyamine {BP} (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 188004-11-1
RI: 1878
RT: 11.688
NUM PEAKS: 68
(70	5)	(71	7)	(72	20)	(73	1000)	(74	92)
(75	79)	(85	24)	(86	13)	(88	6)	(89	55)
(90	27)	(91	4)	(101	9)	(102	9)	(103	50)
(104	222)	(105	34)	(106	9)	(114	3)	(115	7)
(116	21)	(117	10)	(118	19)	(119	59)	(120	8)
(129	3)	(130	3)	(131	24)	(132	70)	(133	76)
(135	12)	(145	8)	(146	14)	(147	217)	(148	52)
(164	3)	(175	3)	(176	11)	(177	8)	(178	3)
(190	4)	(191	32)	(192	24)	(193	6)	(203	7)
(204	6)	(208	17)	(219	11)	(220	172)	(221	40)
(222	18)	(235	7)	(236	3)	(248	6)	(249	3)
(262	4)	(265	8)	(266	5)	(279	10)	(280	4)
(294	3)	(308	3)	(309	5)	(310	40)	(311	11)
(312	5)	(338	4)	(368	6)
NAME: 13C_1824.4_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 182006-11-1
RI: 1824
RT: 11.274
NUM PEAKS: 205
(76	309)	(77	511)	(78	165)	(79	428)	(81	43)
(82	42)	(83	61)	(84	208)	(91	135)	(92	44)
(93	247)	(94	42)	(95	133)	(96	59)	(97	112)
(107	30)	(108	23)	(109	22)	(110	35)	(111	51)
(112	42)	(120	31)	(121	32)	(124	13)	(125	41)
(126	58)	(127	78)	(137	24)	(140	38)	(141	87)
(142	52)	(152	37)	(153	27)	(154	25)	(155	57)
(156	34)	(165	30)	(169	62)	(170	124)	(182	23)
(184	117)	(195	28)	(196	48)	(197	73)	(198	118)
(199	35)	(200	20)	(210	49)	(212	106)	(214	31)
(224	27)	(225	25)	(226	26)	(227	27)	(228	29)
(240	27)	(241	33)	(242	49)	(243	36)	(244	22)
(245	43)	(254	35)	(255	23)	(256	26)	(268	25)
(269	204)	(270	1000)	(271	209)	(272	97)	(282	21)
(283	27)	(284	98)	(285	353)	(286	82)	(287	34)
(288	10)	(296	10)	(297	8)	(298	19)	(299	75)
(300	19)	(302	22)	(304	25)	(310	60)	(311	38)
(312	26)	(313	22)	(314	32)	(315	30)	(316	19)
(317	16)	(324	24)	(325	30)	(326	14)	(327	21)
(328	27)	(329	12)	(330	21)	(331	26)	(332	19)
(333	35)	(340	10)	(341	9)	(342	12)	(345	15)
(346	23)	(356	10)	(359	9)	(362	24)	(366	29)
(371	13)	(372	11)	(378	12)	(387	18)	(388	7)
(391	10)	(394	13)	(395	14)	(396	15)	(397	21)
(398	25)	(399	16)	(400	17)	(401	15)	(404	20)
(405	20)	(406	10)	(414	17)	(415	19)	(416	15)
(417	16)	(418	18)	(419	17)	(420	23)	(421	15)
(422	22)	(430	11)	(431	14)	(432	12)	(434	14)
(435	12)	(436	10)	(437	13)	(438	24)	(439	18)
(440	19)	(441	9)	(442	13)	(443	18)	(444	21)
(445	9)	(452	10)	(453	10)	(454	11)	(456	12)
(464	26)	(466	28)	(467	17)	(468	11)	(469	16)
(474	20)	(475	13)	(489	9)	(492	12)	(493	14)
(494	14)	(495	17)	(496	8)	(497	13)	(501	12)
(505	8)	(506	8)	(509	12)	(511	18)	(512	21)
(513	17)	(514	13)	(516	16)	(517	13)	(518	19)
(520	12)	(521	9)	(522	23)	(523	12)	(524	13)
(525	12)	(526	20)	(527	17)	(528	19)	(529	9)
(530	11)	(531	14)	(536	8)	(538	11)	(540	10)
(541	18)	(542	14)	(543	8)	(546	13)	(548	15)
(552	7)	(556	4)	(561	8)	(588	4)	(592	4)
NAME: 13C_1822.9_1313EC11_Citric acid (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 182004-11-1
RI: 1823
RT: 11.261
NUM PEAKS: 145
(70	24)	(71	111)	(72	59)	(73	1000)	(74	10)
(75	352)	(76	22)	(77	29)	(78	3)	(79	5)
(83	4)	(84	9)	(85	24)	(89	4)	(93	12)
(95	8)	(96	5)	(97	9)	(98	5)	(99	21)
(100	8)	(105	8)	(111	5)	(118	13)	(119	10)
(127	3)	(129	10)	(132	8)	(133	110)	(134	10)
(135	12)	(139	4)	(141	9)	(142	3)	(143	15)
(147	526)	(148	33)	(149	126)	(150	16)	(151	10)
(155	3)	(161	4)	(163	13)	(169	5)	(170	5)
(171	4)	(183	28)	(184	8)	(185	11)	(187	5)
(188	75)	(189	16)	(190	9)	(191	6)	(193	4)
(197	3)	(198	4)	(201	3)	(207	19)	(208	4)
(209	3)	(211	41)	(212	9)	(213	7)	(215	8)
(216	10)	(217	112)	(219	10)	(221	63)	(222	12)
(223	8)	(229	5)	(231	7)	(232	4)	(233	12)
(234	10)	(235	13)	(245	3)	(257	18)	(258	4)
(259	4)	(261	11)	(262	51)	(269	8)	(270	43)
(271	8)	(272	7)	(273	136)	(274	31)	(275	14)
(276	7)	(277	33)	(278	378)	(279	68)	(280	32)
(281	4)	(284	4)	(285	19)	(286	4)	(287	3)
(291	13)	(292	3)	(293	6)	(299	3)	(301	3)
(303	4)	(305	9)	(306	5)	(307	16)	(308	23)
(309	9)	(310	5)	(323	5)	(337	3)	(338	3)
(346	3)	(347	26)	(348	9)	(349	5)	(350	3)
(351	15)	(352	80)	(353	23)	(354	11)	(363	18)
(364	6)	(365	3)	(367	9)	(368	55)	(369	16)
(370	7)	(374	3)	(375	20)	(376	6)	(377	3)
(380	11)	(381	56)	(382	17)	(383	9)	(465	8)
(466	3)	(470	7)	(471	24)	(472	10)	(473	3)
NAME: 13C_1741.3_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 174003-11-1
RI: 1741
RT: 10.629
NUM PEAKS: 33
(72	33)	(73	1000)	(74	59)	(75	97)	(76	13)
(101	106)	(108	11)	(113	16)	(116	14)	(117	22)
(129	19)	(130	21)	(131	44)	(133	48)	(143	17)
(147	280)	(148	42)	(149	22)	(163	99)	(173	82)
(174	20)	(184	10)	(204	48)	(205	44)	(207	215)
(208	29)	(221	14)	(231	48)	(281	17)	(291	9)
(292	21)	(307	29)	(410	12)
NAME: 13C_1694.3_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 169001-11-1
RI: 1694
RT: 10.264
NUM PEAKS: 44
(70	12)	(73	1000)	(74	53)	(75	61)	(90	60)
(93	10)	(103	86)	(104	53)	(107	14)	(114	14)
(117	46)	(119	183)	(131	23)	(132	55)	(133	91)
(134	11)	(135	16)	(147	207)	(148	37)	(149	26)
(153	8)	(155	11)	(158	12)	(191	20)	(219	46)
(220	22)	(235	41)	(236	19)	(245	8)	(249	9)
(250	39)	(254	16)	(264	29)	(271	16)	(292	16)
(313	9)	(323	16)	(346	21)	(347	13)	(358	13)
(392	15)	(405	14)	(458	12)	(459	10)
NAME: 13C_1673.0_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 167003-11-1
RI: 1673
RT: 10.101
NUM PEAKS: 60
(73	1000)	(74	100)	(75	212)	(76	15)	(85	14)
(86	50)	(87	123)	(98	3)	(99	8)	(100	11)
(102	55)	(103	476)	(112	4)	(115	29)	(117	17)
(118	27)	(127	3)	(142	3)	(144	7)	(158	11)
(159	7)	(160	39)	(161	26)	(172	3)	(175	51)
(176	28)	(184	2)	(186	3)	(187	2)	(188	4)
(189	18)	(200	2)	(201	2)	(204	5)	(214	2)
(215	2)	(229	2)	(230	2)	(248	11)	(249	9)
(250	5)	(277	3)	(292	6)	(293	69)	(294	500)
(295	99)	(296	43)	(297	5)	(321	2)	(322	8)
(323	3)	(350	2)	(351	10)	(352	4)	(353	3)
(368	13)	(369	5)	(370	2)	(396	2)	(397	2)
NAME: 13C_1562.0_1313EC11_Cysteine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 156002-11-1
RI: 1562
RT: 9.232
NUM PEAKS: 115
(70	174)	(71	121)	(72	45)	(73	1000)	(74	199)
(75	502)	(76	45)	(77	24)	(80	9)	(81	9)
(82	17)	(83	124)	(85	100)	(86	14)	(87	44)
(88	37)	(89	41)	(90	9)	(91	49)	(92	8)
(94	5)	(95	5)	(96	35)	(97	41)	(98	351)
(99	49)	(100	68)	(101	60)	(102	39)	(103	30)
(104	55)	(105	4)	(106	6)	(110	24)	(111	140)
(112	13)	(113	17)	(114	9)	(115	13)	(116	8)
(117	23)	(118	35)	(119	31)	(120	6)	(121	4)
(123	3)	(124	6)	(125	23)	(126	63)	(127	144)
(130	5)	(131	23)	(132	250)	(133	72)	(134	26)
(135	5)	(137	3)	(139	26)	(140	8)	(141	9)
(143	12)	(145	6)	(146	5)	(147	130)	(153	5)
(154	5)	(155	9)	(156	13)	(157	6)	(158	6)
(159	67)	(161	12)	(163	8)	(168	9)	(169	10)
(172	6)	(173	9)	(174	4)	(175	14)	(177	5)
(183	6)	(184	15)	(185	21)	(187	4)	(200	3)
(201	4)	(202	18)	(206	8)	(208	4)	(212	4)
(213	42)	(214	8)	(218	5)	(219	5)	(220	76)
(221	19)	(222	81)	(223	13)	(224	10)	(230	5)
(231	30)	(232	4)	(235	5)	(236	3)	(237	8)
(244	4)	(250	3)	(251	9)	(252	4)	(264	4)
(265	3)	(279	3)	(285	5)	(286	3)	(296	4)
NAME: 13C_1279.2_1313EC16_Serine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 128001-11-1
RI: 1279
RT: 6.160
NUM PEAKS: 40
(72	20)	(73	1000)	(74	114)	(75	320)	(76	27)
(77	9)	(81	44)	(86	7)	(87	86)	(88	32)
(89	41)	(90	9)	(91	7)	(101	40)	(102	91)
(103	27)	(104	112)	(105	8)	(116	28)	(117	39)
(118	652)	(119	67)	(120	20)	(130	5)	(131	14)
(132	60)	(133	82)	(134	446)	(135	36)	(136	12)
(145	6)	(147	89)	(148	54)	(149	12)	(162	30)
(174	5)	(208	5)	(221	20)	(228	7)	(237	17)
NAME: 13C_1220.5_1313EC11_Valine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 122001-11-1
RI: 1221
RT: 5.509
NUM PEAKS: 25
(70	12)	(72	35)	(73	981)	(74	127)	(75	355)
(76	99)	(79	48)	(87	43)	(88	19)	(100	21)
(101	112)	(102	28)	(103	16)	(104	13)	(117	35)
(131	23)	(132	66)	(133	58)	(147	192)	(148	1000)
(149	100)	(150	39)	(161	15)	(220	75)	(222	41)
NAME: 13C_1314.0_1313EC16_Isoleucine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 132002-11-1
RI: 1314
RT: 6.570
NUM PEAKS: 27
(90	6)	(91	25)	(101	80)	(118	8)	(132	49)
(158	10)	(160	9)	(161	9)	(162	47)	(163	1000)
(164	88)	(165	30)	(196	1)	(203	1)	(204	2)
(205	6)	(207	5)	(215	1)	(220	52)	(236	2)
(237	37)	(238	9)	(239	3)	(266	8)	(267	2)
(268	1)	(347	1)
NAME: 13C_1354.8_1313EC11_Glyceric acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 135003-11-1
RI: 1355
RT: 7.049
NUM PEAKS: 14
(73	1000)	(74	82)	(103	176)	(104	107)	(118	23)
(119	71)	(131	35)	(132	50)	(133	190)	(147	359)
(148	57)	(191	224)	(207	37)	(294	62)
NAME: 13C_1372.0_1313EC11_Fumaric acid (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 137001-11-1
RI: 1372
RT: 7.282
NUM PEAKS: 124
(70	21)	(71	81)	(72	7)	(73	1000)	(74	112)
(75	527)	(76	32)	(80	9)	(81	21)	(82	27)
(83	114)	(84	43)	(85	152)	(86	42)	(94	12)
(95	11)	(97	17)	(98	5)	(101	15)	(103	9)
(104	3)	(105	14)	(106	4)	(108	10)	(109	8)
(110	16)	(111	7)	(112	17)	(113	5)	(114	6)
(115	68)	(116	21)	(117	56)	(118	9)	(119	4)
(124	7)	(127	27)	(128	13)	(129	24)	(130	19)
(131	28)	(132	8)	(133	137)	(134	25)	(135	16)
(136	4)	(139	10)	(141	4)	(142	6)	(143	111)
(144	25)	(145	22)	(146	90)	(147	792)	(148	127)
(149	90)	(150	17)	(151	4)	(152	14)	(155	43)
(156	24)	(157	40)	(158	15)	(159	56)	(160	1)
(165	3)	(167	3)	(170	4)	(171	41)	(172	16)
(176	1)	(177	12)	(178	6)	(180	2)	(185	1)
(186	2)	(188	3)	(190	3)	(191	12)	(192	7)
(193	2)	(195	9)	(198	1)	(199	12)	(200	3)
(202	8)	(206	1)	(209	4)	(210	6)	(214	2)
(216	2)	(217	22)	(218	11)	(219	5)	(220	15)
(221	8)	(225	7)	(228	3)	(229	2)	(230	4)
(231	3)	(232	1)	(234	6)	(238	3)	(240	6)
(244	12)	(245	437)	(246	91)	(247	32)	(248	28)
(249	324)	(250	48)	(251	15)	(253	2)	(254	6)
(259	2)	(260	4)	(264	1)	(265	3)	(269	10)
(270	6)	(271	12)	(272	2)	(273	2)
NAME: 13C_1449.3_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 144007-11-1
RI: 1449
RT: 8.163
NUM PEAKS: 308
(72	69)	(73	1000)	(74	220)	(75	423)	(76	73)
(77	47)	(79	38)	(82	2)	(83	12)	(84	4)
(85	17)	(86	16)	(87	9)	(88	15)	(89	27)
(90	16)	(91	12)	(92	25)	(93	9)	(94	8)
(97	6)	(98	19)	(100	19)	(101	47)	(102	65)
(103	41)	(104	50)	(105	18)	(109	14)	(110	7)
(111	10)	(112	11)	(115	32)	(116	11)	(117	23)
(118	202)	(119	154)	(120	14)	(121	21)	(122	16)
(126	3)	(128	8)	(129	5)	(130	14)	(131	23)
(132	207)	(133	73)	(134	9)	(135	12)	(137	11)
(138	12)	(139	1)	(140	15)	(142	32)	(143	4)
(146	21)	(147	328)	(148	57)	(149	35)	(151	8)
(152	2)	(155	10)	(156	29)	(158	15)	(159	15)
(160	15)	(162	27)	(163	327)	(164	27)	(165	10)
(167	2)	(168	5)	(169	3)	(171	1)	(174	6)
(175	22)	(176	14)	(177	2)	(179	4)	(180	10)
(181	7)	(182	11)	(184	9)	(186	27)	(187	9)
(190	2)	(192	1)	(193	12)	(195	15)	(196	5)
(197	17)	(200	27)	(201	3)	(202	22)	(204	13)
(205	25)	(206	1)	(207	9)	(212	8)	(214	8)
(216	6)	(223	6)	(226	18)	(229	7)	(232	5)
(234	13)	(235	13)	(236	25)	(237	17)	(238	1)
(241	2)	(242	5)	(246	4)	(249	42)	(250	1)
(252	17)	(255	11)	(256	2)	(257	19)	(258	27)
(259	2)	(266	12)	(269	5)	(272	6)	(276	19)
(277	3)	(278	9)	(281	1)	(283	24)	(284	8)
(288	6)	(289	2)	(290	7)	(294	7)	(295	3)
(298	4)	(312	13)	(313	1)	(314	7)	(315	1)
(321	5)	(322	4)	(326	7)	(327	18)	(328	7)
(329	6)	(330	2)	(333	7)	(334	18)	(335	17)
(336	8)	(337	3)	(338	4)	(342	18)	(344	9)
(345	18)	(346	5)	(349	13)	(350	5)	(352	6)
(353	7)	(354	12)	(356	20)	(357	11)	(358	21)
(361	15)	(362	14)	(363	6)	(365	8)	(366	19)
(367	9)	(368	18)	(370	1)	(371	2)	(372	5)
(373	11)	(375	16)	(379	6)	(380	6)	(381	22)
(382	2)	(383	18)	(384	8)	(386	11)	(387	3)
(388	7)	(389	18)	(390	10)	(393	8)	(394	6)
(396	10)	(397	8)	(400	22)	(401	2)	(402	18)
(404	11)	(405	10)	(406	4)	(407	7)	(409	11)
(410	1)	(413	1)	(414	21)	(415	5)	(416	26)
(417	13)	(419	2)	(422	5)	(424	9)	(425	1)
(426	15)	(429	10)	(431	12)	(432	8)	(433	10)
(436	13)	(438	23)	(441	8)	(444	27)	(445	8)
(447	3)	(448	6)	(449	12)	(452	18)	(453	15)
(454	11)	(457	13)	(459	4)	(460	24)	(461	16)
(462	1)	(464	8)	(466	18)	(467	5)	(471	12)
(472	15)	(475	31)	(476	3)	(477	1)	(481	10)
(482	13)	(483	2)	(486	2)	(487	3)	(488	14)
(489	29)	(490	21)	(492	1)	(493	3)	(494	18)
(496	3)	(499	17)	(500	7)	(502	6)	(503	3)
(506	24)	(507	9)	(508	1)	(509	28)	(511	12)
(512	6)	(513	3)	(517	11)	(518	14)	(519	1)
(523	12)	(525	14)	(527	12)	(530	23)	(531	19)
(533	4)	(534	14)	(535	2)	(537	9)	(538	6)
(539	4)	(541	15)	(542	5)	(548	12)	(553	13)
(554	5)	(559	3)	(560	4)	(563	14)	(564	3)
(565	7)	(568	2)	(569	11)	(571	11)	(573	3)
(574	4)	(575	12)	(576	4)	(578	4)	(579	4)
(580	5)	(582	6)	(583	9)	(584	1)	(585	1)
(586	1)	(587	6)	(591	1)	(592	17)	(593	4)
(595	3)	(596	3)	(597	1)
NAME: 13C_1726.4_1313EC11_Fucose methoxyamine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 173002-11-1
RI: 1726
RT: 10.512
NUM PEAKS: 37
(72	106)	(73	999)	(103	153)	(106	69)	(116	32)
(117	68)	(118	45)	(119	1000)	(120	73)	(131	164)
(134	51)	(135	40)	(137	33)	(146	50)	(148	204)
(149	120)	(175	25)	(190	63)	(191	164)	(192	128)
(193	40)	(205	27)	(219	34)	(222	65)	(235	26)
(249	25)	(250	123)	(260	14)	(294	32)	(309	19)
(311	36)	(322	52)	(324	40)	(337	33)	(398	20)
(500	17)	(537	15)
NAME: 13C_1785.2_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 179001-11-1
RI: 1785
RT: 10.978
NUM PEAKS: 337
(72	18)	(73	1000)	(74	72)	(75	49)	(76	9)
(78	3)	(82	3)	(86	3)	(88	3)	(89	5)
(90	18)	(91	12)	(92	2)	(94	2)	(96	1)
(97	2)	(103	52)	(104	225)	(105	24)	(106	9)
(107	2)	(108	2)	(109	2)	(115	8)	(117	3)
(118	9)	(119	58)	(120	6)	(121	4)	(122	2)
(128	1)	(129	3)	(131	21)	(132	63)	(133	93)
(134	29)	(135	13)	(138	2)	(140	2)	(141	1)
(144	2)	(145	9)	(146	29)	(147	213)	(148	42)
(149	34)	(150	7)	(151	4)	(152	1)	(154	1)
(155	3)	(157	1)	(159	2)	(161	10)	(162	3)
(163	2)	(164	3)	(165	4)	(166	1)	(167	3)
(168	2)	(176	3)	(177	8)	(178	3)	(179	4)
(180	3)	(181	6)	(182	2)	(183	2)	(184	2)
(187	1)	(188	2)	(189	4)	(191	47)	(192	22)
(193	9)	(195	7)	(196	1)	(197	2)	(199	2)
(200	2)	(202	1)	(205	4)	(206	51)	(207	41)
(208	9)	(209	4)	(210	4)	(211	12)	(213	3)
(214	2)	(215	1)	(216	1)	(217	2)	(218	2)
(219	5)	(220	131)	(221	42)	(222	15)	(223	3)
(224	1)	(228	3)	(231	1)	(233	3)	(234	3)
(238	1)	(239	2)	(240	1)	(242	3)	(243	3)
(244	2)	(245	2)	(246	1)	(247	1)	(248	1)
(249	3)	(252	2)	(253	2)	(254	2)	(256	3)
(257	2)	(259	3)	(261	1)	(262	9)	(263	4)
(264	5)	(266	3)	(269	2)	(272	1)	(273	1)
(274	2)	(275	2)	(276	2)	(277	2)	(279	14)
(280	5)	(281	1)	(282	2)	(284	1)	(285	4)
(286	2)	(287	2)	(288	1)	(291	1)	(292	3)
(293	11)	(294	137)	(295	38)	(296	18)	(297	3)
(298	4)	(299	6)	(300	4)	(301	4)	(302	2)
(303	1)	(305	1)	(306	1)	(307	5)	(308	20)
(309	8)	(310	19)	(311	5)	(312	3)	(315	3)
(316	2)	(317	2)	(318	2)	(319	2)	(320	1)
(322	1)	(323	3)	(324	3)	(330	2)	(332	3)
(333	2)	(335	3)	(336	10)	(337	15)	(338	6)
(339	3)	(340	2)	(343	1)	(345	2)	(346	2)
(348	2)	(349	3)	(351	6)	(352	5)	(353	3)
(354	1)	(358	2)	(360	2)	(362	2)	(363	2)
(364	2)	(365	1)	(366	2)	(369	2)	(370	1)
(372	3)	(373	4)	(374	3)	(375	2)	(382	3)
(383	2)	(384	2)	(386	2)	(387	3)	(389	2)
(390	3)	(391	2)	(392	2)	(394	2)	(396	2)
(397	2)	(398	1)	(399	2)	(400	1)	(404	2)
(405	2)	(406	2)	(408	2)	(410	1)	(411	1)
(412	1)	(416	2)	(420	1)	(421	2)	(422	2)
(423	2)	(424	3)	(425	2)	(426	5)	(427	3)
(428	1)	(432	2)	(433	2)	(434	2)	(435	3)
(436	2)	(438	2)	(439	2)	(440	1)	(441	2)
(442	2)	(444	2)	(445	3)	(446	2)	(447	2)
(448	3)	(449	2)	(450	2)	(451	1)	(452	2)
(453	2)	(454	2)	(455	1)	(456	2)	(457	2)
(458	1)	(459	1)	(460	2)	(461	2)	(462	2)
(463	2)	(464	2)	(465	3)	(467	1)	(468	1)
(469	1)	(470	2)	(472	2)	(473	2)	(474	2)
(475	1)	(478	2)	(480	2)	(481	2)	(483	2)
(485	2)	(486	2)	(487	2)	(488	2)	(489	1)
(490	2)	(491	2)	(492	1)	(496	1)	(497	1)
(498	2)	(499	2)	(500	2)	(502	2)	(503	1)
(504	2)	(506	1)	(508	2)	(510	1)	(511	2)
(512	2)	(513	1)	(514	2)	(515	3)	(516	4)
(517	3)	(518	2)	(519	2)	(520	2)	(521	1)
(522	2)	(523	2)	(525	3)	(526	2)	(527	2)
(530	2)	(531	1)	(533	2)	(534	2)	(535	2)
(539	2)	(540	2)	(541	3)	(544	1)	(545	2)
(546	1)	(548	1)	(552	2)	(555	1)	(556	1)
(559	1)	(564	1)	(570	1)	(571	1)	(572	1)
(573	1)	(575	1)
NAME: 13C_1802.7_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 180002-11-1
RI: 1803
RT: 11.114
NUM PEAKS: 85
(72	9)	(73	1000)	(74	103)	(75	108)	(76	12)
(87	5)	(90	8)	(92	1)	(94	1)	(102	4)
(103	21)	(104	13)	(114	5)	(116	2)	(118	9)
(119	25)	(130	1)	(131	27)	(132	46)	(133	32)
(134	6)	(135	7)	(136	1)	(140	4)	(144	2)
(145	26)	(146	21)	(147	102)	(148	15)	(149	11)
(157	2)	(159	1)	(161	19)	(174	9)	(177	1)
(186	1)	(188	2)	(189	2)	(190	1)	(191	15)
(192	35)	(193	8)	(194	3)	(207	9)	(208	2)
(218	2)	(219	10)	(220	34)	(221	24)	(233	6)
(234	3)	(242	1)	(248	2)	(249	1)	(250	3)
(251	4)	(252	1)	(260	1)	(261	2)	(262	49)
(263	6)	(264	3)	(278	6)	(279	4)	(292	1)
(294	3)	(295	12)	(296	1)	(297	1)	(307	6)
(308	1)	(323	6)	(324	1)	(352	5)	(353	2)
(354	2)	(368	2)	(369	1)	(429	1)	(441	7)
(442	30)	(443	14)	(444	5)	(512	1)	(564	1)
NAME: 13C_1805.7_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 181004-11-1
RI: 1806
RT: 11.136
NUM PEAKS: 125
(70	10)	(71	8)	(72	12)	(73	1000)	(74	100)
(75	144)	(76	13)	(77	8)	(81	3)	(82	5)
(83	16)	(84	5)	(85	5)	(86	11)	(87	5)
(90	10)	(91	5)	(92	1)	(93	1)	(94	1)
(95	2)	(96	3)	(97	15)	(98	3)	(100	2)
(101	3)	(102	4)	(103	17)	(104	28)	(109	1)
(110	1)	(111	7)	(112	2)	(114	6)	(115	3)
(116	5)	(117	5)	(118	10)	(119	41)	(120	3)
(121	1)	(124	2)	(125	3)	(129	7)	(130	2)
(131	22)	(132	50)	(133	34)	(134	7)	(135	6)
(136	1)	(140	5)	(141	1)	(144	3)	(145	27)
(146	15)	(147	110)	(148	18)	(149	22)	(150	2)
(151	1)	(152	2)	(153	1)	(154	1)	(159	1)
(160	4)	(161	19)	(174	15)	(176	2)	(179	1)
(188	3)	(189	2)	(190	2)	(191	13)	(196	2)
(201	2)	(204	3)	(214	1)	(217	2)	(218	5)
(219	15)	(220	98)	(221	34)	(222	8)	(223	2)
(224	1)	(233	7)	(234	6)	(237	1)	(248	3)
(249	1)	(251	3)	(260	1)	(261	4)	(262	56)
(263	8)	(264	5)	(265	2)	(276	1)	(278	4)
(279	4)	(280	1)	(294	2)	(295	8)	(296	2)
(307	8)	(308	3)	(309	1)	(317	2)	(323	7)
(324	2)	(336	1)	(351	1)	(352	7)	(353	2)
(354	2)	(368	3)	(369	1)	(370	1)	(440	1)
(441	10)	(442	40)	(443	17)	(444	8)	(445	1)
NAME: 13C_1842.0_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 184002-11-1
RI: 1842
RT: 11.427
NUM PEAKS: 140
(70	11)	(71	8)	(72	30)	(73	1000)	(74	101)
(75	178)	(76	10)	(77	17)	(78	3)	(79	4)
(85	75)	(86	6)	(87	19)	(88	5)	(89	6)
(90	15)	(91	3)	(92	1)	(93	4)	(94	1)
(95	3)	(97	1)	(98	6)	(99	25)	(100	23)
(101	28)	(102	16)	(103	55)	(104	44)	(105	9)
(106	2)	(113	3)	(114	9)	(115	13)	(116	8)
(117	15)	(118	16)	(119	72)	(120	5)	(121	1)
(127	1)	(129	10)	(130	10)	(131	23)	(133	56)
(134	12)	(135	4)	(141	11)	(142	6)	(143	8)
(144	5)	(145	16)	(146	13)	(147	171)	(148	29)
(157	31)	(158	28)	(159	10)	(160	4)	(161	7)
(162	14)	(163	1)	(170	4)	(171	19)	(172	72)
(173	526)	(174	227)	(175	32)	(176	6)	(177	6)
(178	2)	(179	1)	(185	3)	(186	3)	(187	7)
(188	2)	(189	2)	(190	2)	(191	5)	(192	15)
(193	3)	(198	1)	(199	1)	(200	1)	(201	13)
(202	3)	(203	2)	(204	1)	(209	1)	(211	1)
(212	1)	(213	5)	(214	1)	(215	2)	(216	1)
(217	1)	(219	2)	(220	19)	(221	5)	(222	3)
(231	2)	(232	2)	(243	6)	(244	9)	(245	25)
(246	29)	(247	8)	(248	1)	(260	3)	(261	5)
(262	23)	(263	5)	(264	1)	(266	3)	(270	3)
(273	1)	(274	1)	(275	8)	(276	3)	(285	1)
(289	1)	(290	13)	(291	3)	(307	3)	(308	1)
(334	6)	(335	2)	(336	2)	(337	1)	(352	2)
(353	1)	(365	5)	(366	1)	(374	1)	(380	9)
(381	2)	(441	3)	(442	15)	(443	6)	(444	1)
NAME: 13C_1847.4_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 185003-11-1
RI: 1847
RT: 11.461
NUM PEAKS: 205
(71	111)	(74	923)	(75	999)	(76	60)	(77	33)
(80	5)	(86	69)	(87	109)	(88	35)	(89	133)
(90	149)	(91	23)	(92	9)	(94	6)	(96	11)
(101	170)	(102	109)	(104	542)	(105	78)	(106	25)
(108	5)	(112	16)	(115	158)	(116	59)	(118	157)
(120	49)	(121	25)	(130	87)	(131	346)	(132	605)
(134	142)	(135	76)	(136	10)	(138	6)	(139	5)
(144	76)	(146	151)	(150	38)	(151	22)	(153	4)
(155	15)	(159	84)	(160	1000)	(161	714)	(162	190)
(163	178)	(164	33)	(165	11)	(166	5)	(167	3)
(168	4)	(178	44)	(179	14)	(184	7)	(188	14)
(189	37)	(190	27)	(191	374)	(196	3)	(197	7)
(198	11)	(203	40)	(204	47)	(205	61)	(207	249)
(209	23)	(210	4)	(212	8)	(215	10)	(217	22)
(218	40)	(223	30)	(224	8)	(226	4)	(229	7)
(230	13)	(232	73)	(233	49)	(234	99)	(235	97)
(236	35)	(237	22)	(238	9)	(239	4)	(248	150)
(249	72)	(250	32)	(251	60)	(252	12)	(253	7)
(254	4)	(256	3)	(261	12)	(263	18)	(269	8)
(271	4)	(272	5)	(274	14)	(277	58)	(278	29)
(280	10)	(281	10)	(282	5)	(289	13)	(292	10)
(294	35)	(295	12)	(296	5)	(297	3)	(298	5)
(306	16)	(307	22)	(319	5)	(321	21)	(322	271)
(323	212)	(324	81)	(325	22)	(326	8)	(331	5)
(335	20)	(338	14)	(339	6)	(340	4)	(341	6)
(342	5)	(343	4)	(346	5)	(347	6)	(348	5)
(349	7)	(350	11)	(351	55)	(352	46)	(353	22)
(354	11)	(359	4)	(362	6)	(363	3)	(368	11)
(369	6)	(372	6)	(377	4)	(383	5)	(384	5)
(387	4)	(388	5)	(391	5)	(396	8)	(397	8)
(398	8)	(404	3)	(405	6)	(410	3)	(412	9)
(413	5)	(416	4)	(424	7)	(425	33)	(426	13)
(427	6)	(431	3)	(434	3)	(438	5)	(439	6)
(440	4)	(441	10)	(444	10)	(447	6)	(448	5)
(454	4)	(455	3)	(459	4)	(461	5)	(462	5)
(463	4)	(466	7)	(467	5)	(469	4)	(470	4)
(477	5)	(489	3)	(492	2)	(496	5)	(499	3)
(504	4)	(521	3)	(527	4)	(538	2)	(541	3)
(542	4)	(545	3)	(551	2)	(553	3)	(556	2)
(559	2)	(560	3)	(563	3)	(567	2)	(569	4)
(570	2)	(572	4)	(573	2)	(588	3)	(590	2)
NAME: 13C_1869.1_1313EC11_Fructose methoxyamine (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 187002-11-1
RI: 1869
RT: 11.620
NUM PEAKS: 110
(72	19)	(73	1000)	(74	96)	(76	3)	(85	19)
(86	5)	(88	5)	(89	19)	(90	19)	(91	3)
(92	1)	(102	6)	(103	35)	(104	174)	(105	20)
(106	7)	(107	1)	(116	9)	(117	9)	(118	7)
(119	50)	(120	5)	(121	2)	(131	26)	(132	25)
(133	55)	(134	23)	(135	8)	(136	1)	(145	7)
(146	7)	(147	206)	(148	38)	(149	23)	(150	2)
(151	1)	(160	4)	(161	5)	(163	4)	(164	2)
(165	1)	(175	2)	(176	9)	(177	8)	(178	4)
(179	1)	(188	2)	(190	2)	(191	15)	(192	8)
(193	3)	(194	1)	(203	6)	(204	3)	(205	3)
(206	16)	(207	18)	(208	5)	(209	2)	(210	1)
(217	4)	(218	2)	(219	5)	(220	80)	(221	17)
(222	8)	(223	1)	(233	2)	(234	2)	(235	1)
(236	1)	(237	1)	(249	1)	(250	1)	(261	2)
(262	1)	(263	1)	(264	1)	(265	2)	(266	3)
(267	1)	(268	1)	(277	1)	(278	1)	(279	7)
(280	3)	(281	2)	(282	1)	(291	1)	(293	1)
(294	2)	(295	1)	(296	1)	(305	1)	(306	1)
(307	1)	(308	1)	(309	2)	(310	28)	(311	7)
(312	3)	(335	1)	(337	1)	(338	2)	(339	1)
(354	1)	(367	1)	(368	4)	(369	2)	(370	1)
NAME: 13C_2137.1_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 214003-11-1
RI: 2137
RT: 13.366
NUM PEAKS: 65
(72	12)	(73	1000)	(74	81)	(75	68)	(85	12)
(86	11)	(87	15)	(89	32)	(90	19)	(99	6)
(101	4)	(102	10)	(103	21)	(104	181)	(105	15)
(106	7)	(116	15)	(117	10)	(118	10)	(119	67)
(120	4)	(131	25)	(132	77)	(133	50)	(134	46)
(135	7)	(145	4)	(146	12)	(147	244)	(148	35)
(149	18)	(151	5)	(158	6)	(161	67)	(162	7)
(169	3)	(173	19)	(174	5)	(176	8)	(177	8)
(191	25)	(192	11)	(203	6)	(204	5)	(206	28)
(207	120)	(208	20)	(220	74)	(233	14)	(235	8)
(236	3)	(250	4)	(265	6)	(274	3)	(279	7)
(308	4)	(322	12)	(323	118)	(324	35)	(325	14)
(422	4)	(449	3)	(466	5)	(478	3)	(590	3)
NAME: 13C_2246.0_1313EC16_Octadecanoic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 225002-11-1
RI: 2246
RT: 14.010
NUM PEAKS: 87
(72	70)	(75	1000)	(76	106)	(77	52)	(78	7)
(88	25)	(89	82)	(90	9)	(91	31)	(92	9)
(93	17)	(94	3)	(106	20)	(107	10)	(118	135)
(119	540)	(120	41)	(121	30)	(125	3)	(128	7)
(132	504)	(134	364)	(135	69)	(136	17)	(146	22)
(148	153)	(149	31)	(151	6)	(158	4)	(160	7)
(162	12)	(163	23)	(170	3)	(178	3)	(187	12)
(192	20)	(194	4)	(205	3)	(208	35)	(214	4)
(219	4)	(220	12)	(223	9)	(233	4)	(234	5)
(235	5)	(237	6)	(246	5)	(252	7)	(253	8)
(254	3)	(260	3)	(265	4)	(268	13)	(269	3)
(279	3)	(284	3)	(308	3)	(313	6)	(314	7)
(319	4)	(323	4)	(328	6)	(334	3)	(337	4)
(357	15)	(358	28)	(359	97)	(360	19)	(367	3)
(374	18)	(395	3)	(400	5)	(421	4)	(427	3)
(434	3)	(436	3)	(443	3)	(444	5)	(467	4)
(488	3)	(491	4)	(499	5)	(506	4)	(507	4)
(520	3)	(535	3)
NAME: 13C_2327.6_1313EC16_Glucose-6-phosphate
methoxyamine (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 233002-11-1
RI: 2328
RT: 14.442
NUM PEAKS: 51
(72	20)	(73	1000)	(74	79)	(75	77)	(80	17)
(87	19)	(89	36)	(101	18)	(103	46)	(104	30)
(105	39)	(116	21)	(118	25)	(119	18)	(131	30)
(132	72)	(133	77)	(134	24)	(135	29)	(142	10)
(146	20)	(147	150)	(148	24)	(161	50)	(162	85)
(175	12)	(191	14)	(193	18)	(206	17)	(207	20)
(211	37)	(220	32)	(225	20)	(260	7)	(275	9)
(278	14)	(283	12)	(299	100)	(300	30)	(314	15)
(315	41)	(317	12)	(332	13)	(359	36)	(360	18)
(386	32)	(387	113)	(388	46)	(389	25)	(476	10)
(541	11)
NAME: 13C_2748.0_1313EC16_Trehalose (8TMS);
alpha-D-Glc-(1,1)-alpha-D-Glc
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 274002-11-1
RI: 2748
RT: 16.667
NUM PEAKS: 110
(71	5)	(72	15)	(73	1000)	(74	83)	(85	5)
(86	23)	(87	11)	(88	4)	(89	6)	(90	13)
(100	3)	(101	7)	(102	9)	(103	22)	(104	181)
(105	19)	(106	7)	(114	4)	(115	17)	(116	11)
(117	8)	(118	16)	(119	58)	(120	6)	(130	4)
(131	24)	(132	151)	(133	72)	(134	16)	(135	7)
(144	6)	(145	8)	(146	23)	(147	268)	(148	48)
(149	34)	(150	4)	(158	6)	(159	5)	(160	31)
(161	26)	(162	5)	(163	4)	(164	4)	(173	6)
(174	103)	(175	15)	(176	12)	(177	10)	(178	6)
(189	10)	(190	4)	(191	42)	(192	254)	(193	46)
(194	21)	(204	3)	(205	10)	(206	92)	(207	34)
(208	12)	(209	3)	(218	5)	(219	8)	(220	148)
(221	48)	(222	20)	(223	5)	(232	4)	(233	12)
(234	9)	(235	14)	(236	10)	(237	4)	(246	5)
(247	5)	(248	52)	(249	18)	(250	9)	(251	4)
(261	3)	(262	6)	(263	3)	(264	5)	(266	4)
(267	5)	(276	4)	(277	48)	(278	10)	(279	10)
(280	5)	(293	5)	(294	13)	(295	5)	(308	11)
(309	5)	(310	3)	(322	6)	(323	17)	(324	7)
(325	3)	(336	15)	(337	9)	(338	4)	(366	27)
(367	211)	(368	69)	(369	33)	(370	7)	(441	3)
NAME: 13C_3269.3_1313EC16_Ergosterol (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 327001-11-1
RI: 3269
RT: 19.000
NUM PEAKS: 216
(70	52)	(71	91)	(72	223)	(73	1000)	(74	477)
(75	395)	(76	47)	(77	13)	(80	16)	(81	15)
(82	35)	(83	92)	(84	49)	(85	151)	(86	68)
(87	273)	(88	97)	(89	98)	(90	9)	(91	12)
(92	5)	(93	7)	(94	9)	(95	8)	(96	28)
(97	32)	(98	180)	(99	31)	(100	117)	(101	39)
(102	105)	(103	45)	(104	27)	(105	5)	(106	5)
(107	3)	(109	6)	(110	13)	(111	24)	(112	28)
(113	137)	(114	23)	(115	78)	(116	34)	(117	61)
(118	34)	(119	12)	(120	3)	(122	6)	(123	15)
(124	99)	(125	30)	(126	89)	(127	43)	(128	195)
(129	14)	(130	32)	(131	21)	(132	94)	(133	82)
(134	168)	(135	18)	(136	21)	(137	59)	(138	166)
(139	132)	(140	42)	(141	123)	(142	22)	(143	51)
(144	11)	(145	22)	(146	12)	(147	23)	(148	112)
(149	15)	(150	20)	(151	30)	(152	159)	(153	114)
(154	271)	(155	58)	(156	161)	(157	20)	(158	42)
(159	9)	(160	26)	(161	7)	(162	10)	(163	16)
(164	43)	(165	59)	(166	51)	(167	133)	(168	76)
(169	241)	(170	70)	(171	133)	(172	12)	(173	13)
(174	16)	(175	37)	(176	12)	(177	17)	(178	57)
(179	30)	(180	55)	(181	44)	(182	111)	(183	46)
(184	95)	(185	17)	(186	24)	(187	6)	(188	8)
(189	13)	(190	7)	(191	8)	(192	21)	(193	26)
(194	23)	(195	57)	(196	40)	(197	102)	(198	31)
(199	74)	(200	11)	(201	12)	(202	9)	(203	6)
(204	10)	(205	5)	(206	7)	(207	7)	(209	21)
(211	40)	(212	102)	(213	32)	(214	63)	(215	7)
(216	13)	(217	3)	(218	4)	(219	5)	(220	4)
(221	4)	(222	4)	(223	10)	(224	14)	(225	46)
(226	42)	(227	138)	(228	24)	(229	46)	(230	4)
(231	3)	(232	8)	(233	3)	(237	3)	(238	8)
(239	10)	(240	26)	(241	17)	(242	34)	(243	32)
(244	20)	(245	4)	(256	18)	(257	30)	(258	5)
(259	3)	(268	7)	(269	14)	(270	49)	(271	34)
(272	93)	(273	5)	(284	5)	(285	14)	(286	6)
(287	7)	(298	3)	(299	4)	(300	9)	(301	7)
(302	3)	(304	3)	(314	5)	(315	8)	(316	3)
(330	3)	(332	3)	(346	4)	(347	3)	(348	3)
(349	5)	(358	5)	(359	18)	(360	40)	(361	104)
(362	52)	(363	8)	(386	7)	(387	24)	(388	58)
(389	146)	(390	68)	(391	9)	(403	8)	(404	19)
(405	38)	(406	18)	(494	13)	(495	27)	(496	16)
(497	4)
NAME: 13C_2109.4_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 211004-11-1
RI: 2109
RT: 13.190
NUM PEAKS: 70
(72	29)	(73	1000)	(74	86)	(75	98)	(77	12)
(89	46)	(90	11)	(99	6)	(102	16)	(103	59)
(105	25)	(115	14)	(116	17)	(117	15)	(118	20)
(119	22)	(130	9)	(131	33)	(132	122)	(133	81)
(134	20)	(135	19)	(137	8)	(146	11)	(147	158)
(148	29)	(149	21)	(151	8)	(157	4)	(161	34)
(162	45)	(163	16)	(164	6)	(165	4)	(173	12)
(177	7)	(181	10)	(189	6)	(191	12)	(192	10)
(193	13)	(195	10)	(203	10)	(205	11)	(206	12)
(207	27)	(211	57)	(212	10)	(219	12)	(220	143)
(221	32)	(222	11)	(225	14)	(227	16)	(262	3)
(277	10)	(298	11)	(299	114)	(300	36)	(301	17)
(314	17)	(315	176)	(316	50)	(317	25)	(359	17)
(360	6)	(367	5)	(403	14)	(404	7)	(462	12)
NAME: 13C_2114.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 211003-11-1
RI: 2114
RT: 13.220
NUM PEAKS: 23
(70	8)	(73	1000)	(74	98)	(75	120)	(87	21)
(98	8)	(103	55)	(116	17)	(131	26)	(132	109)
(133	75)	(146	11)	(147	153)	(173	10)	(175	76)
(176	25)	(220	103)	(221	20)	(285	6)	(299	112)
(315	140)	(316	37)	(415	6)
NAME: 13C_2125.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 213003-11-1
RI: 2125
RT: 13.290
NUM PEAKS: 42
(72	22)	(73	959)	(74	81)	(75	61)	(87	150)
(89	19)	(90	21)	(101	69)	(102	21)	(103	35)
(104	78)	(117	12)	(119	54)	(130	26)	(131	30)
(132	38)	(133	40)	(134	14)	(145	15)	(147	176)
(148	30)	(151	13)	(160	16)	(162	25)	(175	1000)
(176	174)	(177	74)	(187	8)	(189	17)	(191	17)
(192	23)	(206	36)	(207	33)	(220	41)	(221	16)
(249	8)	(298	14)	(310	7)	(369	10)	(454	12)
(511	13)	(532	12)
NAME: 13C_2131.2_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 213001-11-1
RI: 2131
RT: 13.328
NUM PEAKS: 160
(72	17)	(73	1000)	(74	76)	(75	67)	(85	14)
(86	6)	(87	16)	(88	6)	(89	44)	(90	24)
(92	3)	(95	3)	(96	3)	(97	5)	(100	5)
(101	13)	(102	17)	(103	21)	(104	153)	(105	23)
(106	6)	(107	5)	(110	4)	(115	9)	(116	27)
(117	7)	(118	6)	(119	73)	(120	13)	(128	4)
(131	28)	(132	102)	(133	55)	(134	20)	(135	7)
(137	4)	(140	5)	(145	9)	(146	12)	(147	250)
(148	40)	(149	27)	(151	6)	(154	3)	(158	5)
(161	76)	(162	9)	(163	10)	(164	4)	(165	4)
(166	5)	(167	3)	(173	8)	(174	4)	(176	7)
(177	9)	(178	8)	(182	3)	(186	4)	(187	5)
(189	5)	(191	30)	(192	18)	(198	3)	(203	6)
(205	4)	(206	36)	(207	122)	(208	19)	(209	12)
(219	9)	(220	91)	(226	4)	(228	3)	(233	22)
(235	6)	(239	3)	(241	4)	(250	3)	(251	4)
(252	4)	(253	3)	(255	3)	(259	6)	(261	7)
(262	5)	(264	8)	(265	31)	(266	10)	(275	4)
(276	3)	(279	5)	(287	3)	(288	6)	(289	4)
(290	3)	(293	4)	(294	10)	(302	4)	(305	3)
(307	3)	(308	5)	(309	6)	(310	8)	(312	4)
(319	5)	(320	6)	(322	20)	(323	145)	(324	43)
(325	17)	(329	4)	(333	5)	(334	5)	(336	5)
(337	5)	(338	7)	(339	5)	(342	3)	(349	5)
(352	5)	(358	3)	(359	3)	(361	3)	(362	4)
(376	3)	(377	5)	(378	4)	(379	5)	(380	3)
(384	4)	(389	3)	(401	4)	(409	3)	(412	3)
(417	4)	(425	3)	(432	4)	(433	5)	(434	4)
(441	3)	(448	6)	(455	5)	(456	5)	(462	5)
(463	5)	(465	3)	(467	4)	(468	4)	(478	3)
(479	3)	(500	5)	(501	5)	(505	4)	(525	5)
(528	5)	(534	3)	(536	3)	(540	3)	(567	3)
NAME: 13C_2155.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 216003-11-1
RI: 2155
RT: 13.481
NUM PEAKS: 35
(73	1000)	(74	95)	(86	9)	(87	35)	(90	22)
(91	40)	(104	176)	(115	25)	(118	20)	(119	84)
(129	18)	(131	31)	(132	55)	(133	50)	(145	24)
(147	211)	(148	36)	(149	42)	(157	10)	(161	17)
(162	14)	(174	8)	(176	18)	(177	7)	(178	38)
(192	6)	(203	21)	(204	15)	(207	55)	(220	75)
(221	17)	(235	25)	(249	9)	(352	25)	(441	6)
NAME: 13C_2162.2_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 216002-11-1
RI: 2162
RT: 13.526
NUM PEAKS: 93
(72	17)	(73	1000)	(74	83)	(75	56)	(86	6)
(87	137)	(88	11)	(89	26)	(90	15)	(100	5)
(101	90)	(102	14)	(103	34)	(104	157)	(105	16)
(106	6)	(115	7)	(116	8)	(117	13)	(118	8)
(119	61)	(120	5)	(129	5)	(130	15)	(131	23)
(132	38)	(133	40)	(134	13)	(135	4)	(143	3)
(145	11)	(146	9)	(147	186)	(148	31)	(149	16)
(157	5)	(159	8)	(161	16)	(173	30)	(174	12)
(175	250)	(176	43)	(177	20)	(178	3)	(187	13)
(188	5)	(189	5)	(191	22)	(192	8)	(201	4)
(202	6)	(203	6)	(204	4)	(205	3)	(206	16)
(207	45)	(208	8)	(217	8)	(218	4)	(219	12)
(220	96)	(221	20)	(222	8)	(233	5)	(245	19)
(260	4)	(261	6)	(273	7)	(274	18)	(275	5)
(276	3)	(279	6)	(290	16)	(291	6)	(294	3)
(304	5)	(305	4)	(306	4)	(307	3)	(308	8)
(309	4)	(310	17)	(311	5)	(318	10)	(319	12)
(320	5)	(323	6)	(335	6)	(349	11)	(350	3)
(435	3)	(525	5)	(526	4)
NAME: 13C_2168.8_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 217002-11-1
RI: 2169
RT: 13.568
NUM PEAKS: 18
(73	1000)	(74	83)	(75	81)	(87	57)	(101	31)
(103	14)	(132	37)	(133	38)	(145	24)	(147	173)
(148	28)	(149	16)	(174	10)	(191	14)	(192	34)
(220	34)	(262	41)	(442	38)
NAME: 13C_2179.9_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 218001-11-1
RI: 2180
RT: 13.638
NUM PEAKS: 57
(72	24)	(73	1000)	(74	88)	(75	135)	(87	30)
(88	12)	(89	32)	(90	20)	(100	15)	(103	27)
(104	190)	(105	22)	(115	8)	(116	13)	(117	13)
(118	28)	(119	72)	(130	8)	(131	27)	(132	50)
(133	55)	(134	19)	(145	27)	(146	21)	(147	222)
(148	40)	(149	57)	(150	7)	(161	13)	(162	24)
(163	12)	(176	23)	(177	10)	(178	52)	(179	5)
(188	9)	(189	8)	(203	26)	(205	7)	(207	42)
(220	78)	(221	22)	(222	9)	(234	7)	(235	18)
(236	6)	(249	9)	(275	4)	(319	5)	(320	6)
(322	8)	(348	7)	(351	10)	(352	34)	(353	9)
(528	8)	(533	3)
NAME: 13C_2217.6_1313EC11_9-(Z)-Octadecenoic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 222001-11-1
RI: 2218
RT: 13.859
NUM PEAKS: 98
(70	29)	(71	32)	(72	257)	(73	606)	(74	268)
(75	1000)	(76	84)	(77	49)	(83	25)	(84	20)
(85	102)	(86	54)	(87	189)	(88	122)	(89	251)
(90	17)	(91	14)	(93	4)	(96	3)	(97	4)
(98	35)	(99	10)	(100	63)	(101	56)	(102	244)
(103	131)	(104	157)	(105	8)	(106	11)	(113	14)
(114	9)	(115	36)	(116	52)	(117	93)	(118	163)
(119	573)	(120	44)	(121	15)	(128	24)	(130	35)
(131	52)	(132	541)	(133	57)	(134	203)	(135	32)
(136	8)	(143	18)	(144	19)	(145	27)	(146	44)
(148	190)	(149	19)	(150	6)	(158	13)	(159	13)
(160	26)	(161	31)	(162	47)	(163	25)	(164	3)
(173	6)	(174	3)	(176	19)	(177	29)	(178	26)
(179	5)	(180	3)	(188	5)	(190	19)	(191	26)
(192	30)	(193	35)	(194	8)	(205	5)	(206	62)
(208	11)	(221	6)	(222	9)	(223	5)	(236	22)
(237	13)	(238	30)	(250	3)	(251	7)	(252	10)
(253	5)	(266	4)	(268	5)	(281	5)	(282	28)
(283	5)	(284	3)	(355	9)	(356	23)	(357	91)
(358	12)	(359	5)	(372	6)
NAME: 13C_2224.7_1313EC11_Octadecenoic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 223003-11-1
RI: 2225
RT: 13.897
NUM PEAKS: 101
(70	36)	(71	36)	(72	267)	(73	936)	(74	286)
(75	1000)	(76	88)	(83	30)	(84	24)	(85	95)
(86	57)	(87	209)	(88	111)	(89	245)	(90	21)
(96	6)	(98	39)	(99	13)	(100	66)	(101	108)
(102	270)	(103	134)	(104	134)	(106	15)	(113	18)
(114	10)	(115	38)	(116	55)	(117	111)	(118	169)
(119	530)	(120	36)	(121	18)	(128	28)	(129	14)
(130	39)	(131	67)	(132	520)	(133	62)	(143	22)
(144	22)	(145	25)	(146	44)	(147	31)	(148	191)
(149	30)	(156	11)	(159	17)	(160	24)	(161	34)
(162	50)	(163	25)	(169	6)	(173	10)	(175	16)
(176	24)	(177	40)	(178	24)	(180	5)	(187	6)
(188	11)	(189	11)	(190	16)	(191	28)	(192	29)
(193	29)	(203	31)	(204	18)	(205	14)	(208	12)
(217	9)	(219	24)	(235	7)	(236	21)	(237	12)
(238	27)	(247	4)	(248	4)	(251	5)	(267	8)
(269	9)	(281	5)	(282	26)	(292	6)	(293	47)
(294	18)	(295	9)	(309	3)	(327	5)	(328	4)
(347	5)	(356	18)	(357	90)	(358	11)	(360	5)
(372	8)	(384	8)	(416	9)	(425	3)	(434	5)
(523	5)
NAME: 13C_2343.5_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 234001-11-1
RI: 2344
RT: 14.526
NUM PEAKS: 23
(72	22)	(73	1000)	(74	82)	(75	101)	(100	25)
(104	58)	(119	22)	(131	26)	(132	34)	(133	50)
(144	18)	(147	145)	(148	29)	(218	21)	(219	14)
(220	370)	(221	64)	(222	29)	(270	25)	(357	18)
(358	45)	(373	10)	(386	6)
NAME: 13C_2383.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 238002-11-1
RI: 2383
RT: 14.735
NUM PEAKS: 24
(72	36)	(73	1000)	(74	89)	(75	107)	(89	24)
(90	25)	(103	29)	(104	158)	(118	13)	(119	175)
(131	27)	(132	43)	(133	36)	(147	211)	(148	35)
(149	19)	(161	22)	(162	65)	(163	22)	(173	18)
(191	19)	(206	13)	(207	37)	(220	73)
NAME: 13C_2475.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 248002-11-1
RI: 2475
RT: 15.223
NUM PEAKS: 120
(70	16)	(72	29)	(73	1000)	(74	86)	(75	131)
(77	10)	(82	5)	(83	7)	(84	4)	(86	9)
(87	12)	(88	5)	(89	8)	(90	14)	(95	5)
(96	5)	(97	5)	(98	5)	(99	40)	(100	15)
(101	13)	(102	18)	(103	31)	(104	125)	(105	15)
(106	5)	(112	6)	(113	8)	(114	10)	(115	10)
(116	12)	(117	29)	(118	12)	(119	27)	(120	3)
(125	3)	(126	10)	(127	4)	(128	3)	(129	4)
(130	4)	(131	26)	(132	72)	(133	72)	(135	8)
(139	4)	(140	7)	(141	3)	(144	6)	(145	8)
(146	24)	(147	156)	(148	30)	(149	30)	(153	17)
(154	3)	(155	7)	(156	6)	(158	9)	(159	4)
(160	6)	(161	11)	(164	4)	(168	3)	(169	61)
(170	18)	(171	6)	(173	5)	(174	58)	(175	9)
(176	12)	(177	3)	(178	3)	(183	7)	(184	4)
(185	26)	(186	4)	(191	15)	(192	21)	(193	5)
(196	14)	(199	3)	(206	13)	(213	12)	(214	20)
(215	4)	(218	12)	(219	16)	(220	303)	(221	65)
(222	30)	(223	4)	(227	3)	(228	5)	(229	3)
(233	5)	(234	16)	(235	13)	(236	4)	(241	4)
(242	4)	(243	3)	(245	12)	(248	22)	(249	15)
(250	5)	(255	3)	(257	5)	(263	6)	(264	62)
(265	11)	(266	5)	(270	11)	(271	7)	(272	3)
(301	12)	(302	3)	(317	7)	(353	3)	(450	3)
NAME: 13C_2732.8_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 273002-11-1
RI: 2733
RT: 16.587
NUM PEAKS: 64
(71	6)	(72	16)	(73	1000)	(74	89)	(75	85)
(84	5)	(86	25)	(87	11)	(89	31)	(90	16)
(101	11)	(102	8)	(103	27)	(104	123)	(105	36)
(106	8)	(115	10)	(116	9)	(117	9)	(118	13)
(119	76)	(121	5)	(131	21)	(132	90)	(133	56)
(134	21)	(145	6)	(146	23)	(147	259)	(148	46)
(149	27)	(160	15)	(161	16)	(162	83)	(163	20)
(173	8)	(174	52)	(175	8)	(178	8)	(189	5)
(190	10)	(191	25)	(192	34)	(193	9)	(205	9)
(206	244)	(207	107)	(208	26)	(220	122)	(221	32)
(222	11)	(234	7)	(248	44)	(249	12)	(275	3)
(277	23)	(278	9)	(294	6)	(323	18)	(366	22)
(367	132)	(368	40)	(369	18)	(396	4)
NAME: 13C_2814.8_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 281001-11-1
RI: 2815
RT: 17.009
NUM PEAKS: 53
(72	14)	(73	1000)	(74	83)	(75	81)	(87	9)
(89	25)	(103	40)	(104	74)	(105	20)	(106	6)
(115	10)	(118	18)	(119	52)	(131	22)	(132	81)
(133	56)	(134	20)	(135	7)	(145	10)	(146	18)
(147	273)	(148	47)	(149	30)	(161	17)	(162	67)
(164	30)	(174	37)	(176	6)	(191	32)	(192	42)
(206	264)	(207	106)	(208	28)	(219	9)	(220	80)
(221	176)	(222	45)	(223	20)	(236	6)	(248	19)
(249	11)	(264	7)	(279	6)	(281	30)	(282	9)
(295	48)	(296	16)	(323	9)	(324	5)	(355	8)
(367	85)	(368	29)	(369	34)
NAME: 13C_2825.9_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 283001-11-1
RI: 2826
RT: 17.058
NUM PEAKS: 36
(70	27)	(72	174)	(73	189)	(74	1000)	(83	45)
(86	53)	(87	511)	(88	20)	(89	18)	(98	59)
(100	109)	(101	43)	(102	144)	(104	8)	(113	35)
(114	12)	(115	71)	(117	59)	(128	31)	(129	16)
(130	92)	(131	19)	(132	58)	(143	20)	(144	20)
(145	49)	(146	75)	(147	59)	(158	26)	(160	44)
(171	7)	(173	15)	(175	8)	(203	11)	(205	10)
(218	10)
NAME: 13C_2872.6_1313EC11_Isomaltose methoxyamine (8TMS);
alpha-D-Glc-(1,6)-D-Glc (8TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 287001-11-1
RI: 2873
RT: 17.266
NUM PEAKS: 58
(73	1000)	(74	87)	(75	98)	(76	9)	(86	17)
(87	12)	(88	5)	(89	30)	(90	12)	(101	21)
(102	13)	(103	42)	(104	112)	(105	28)	(115	14)
(116	13)	(118	21)	(119	67)	(130	7)	(131	21)
(132	115)	(133	65)	(134	23)	(135	9)	(145	11)
(146	21)	(147	236)	(148	41)	(149	27)	(160	19)
(161	26)	(162	89)	(163	17)	(164	25)	(173	8)
(174	61)	(175	10)	(177	9)	(190	6)	(191	35)
(192	49)	(205	13)	(206	207)	(207	59)	(208	22)
(220	115)	(234	13)	(235	17)	(248	29)	(249	14)
(277	23)	(278	9)	(279	8)	(323	16)	(366	24)
(367	140)	(368	46)	(369	21)
NAME: 13C_2907.8_1313EC11_Isomaltose
methoxyamine {BP} (8TMS); alpha-D-Glc-(1,6)-D-Glc (8TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 291002-11-1
RI: 2908
RT: 17.423
NUM PEAKS: 72
(72	14)	(73	1000)	(74	83)	(75	111)	(79	18)
(86	23)	(87	14)	(89	24)	(90	13)	(94	12)
(98	13)	(102	23)	(103	44)	(104	140)	(105	26)
(115	18)	(117	12)	(118	12)	(119	48)	(126	10)
(131	21)	(132	93)	(133	55)	(134	37)	(146	26)
(147	221)	(148	40)	(160	13)	(161	23)	(162	74)
(164	33)	(165	15)	(174	61)	(178	9)	(191	26)
(192	41)	(204	12)	(206	200)	(207	63)	(212	9)
(220	87)	(221	19)	(233	9)	(235	34)	(248	31)
(251	10)	(259	8)	(262	10)	(270	8)	(279	14)
(289	11)	(308	20)	(309	12)	(310	15)	(314	9)
(322	10)	(340	12)	(366	21)	(367	128)	(368	43)
(381	18)	(389	14)	(397	8)	(411	12)	(412	7)
(420	9)	(437	17)	(448	15)	(534	9)	(536	10)
(545	9)	(577	6)
NAME: 13C_2932.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 293001-11-1
RI: 2932
RT: 17.530
NUM PEAKS: 96
(72	14)	(73	1000)	(74	83)	(75	83)	(76	4)
(81	8)	(86	10)	(87	8)	(88	4)	(89	5)
(90	6)	(101	7)	(102	7)	(103	79)	(104	81)
(105	10)	(111	3)	(115	8)	(116	6)	(117	9)
(118	15)	(119	36)	(129	62)	(130	8)	(131	22)
(132	78)	(133	64)	(134	10)	(135	5)	(143	11)
(144	4)	(145	7)	(146	15)	(147	299)	(148	47)
(149	32)	(150	3)	(157	7)	(160	8)	(161	14)
(174	28)	(175	7)	(176	4)	(177	6)	(178	3)
(189	9)	(190	6)	(191	166)	(192	66)	(193	19)
(194	3)	(204	15)	(205	22)	(206	591)	(207	108)
(208	46)	(209	5)	(217	49)	(218	11)	(219	9)
(220	90)	(221	38)	(222	12)	(230	16)	(231	6)
(232	3)	(233	3)	(234	4)	(235	7)	(243	6)
(247	4)	(248	15)	(249	5)	(265	4)	(271	3)
(277	7)	(278	3)	(291	5)	(293	7)	(294	5)
(304	4)	(305	16)	(306	6)	(307	3)	(308	8)
(309	3)	(318	9)	(319	6)	(322	4)	(323	4)
(336	3)	(343	5)	(367	20)	(368	6)	(433	10)
(434	5)
NAME: 13C_2517.7_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 252002-11-1
RI: 2518
RT: 15.448
NUM PEAKS: 254
(70	14)	(71	36)	(72	107)	(73	1000)	(74	97)
(75	126)	(76	10)	(77	7)	(78	3)	(79	3)
(83	10)	(84	7)	(85	32)	(86	12)	(87	15)
(88	11)	(89	32)	(90	19)	(91	6)	(93	4)
(96	3)	(97	6)	(98	7)	(99	9)	(100	11)
(101	53)	(102	26)	(103	33)	(104	185)	(105	20)
(106	6)	(108	3)	(111	6)	(112	4)	(113	13)
(114	9)	(115	10)	(116	11)	(117	9)	(118	11)
(119	57)	(120	6)	(121	3)	(124	3)	(125	3)
(127	4)	(129	14)	(130	9)	(131	27)	(132	45)
(133	51)	(134	18)	(135	9)	(137	3)	(138	3)
(140	4)	(141	7)	(142	7)	(143	6)	(144	9)
(145	22)	(146	20)	(147	191)	(148	32)	(149	20)
(150	4)	(151	4)	(153	3)	(154	3)	(155	4)
(157	4)	(158	8)	(159	9)	(160	90)	(161	21)
(162	12)	(163	8)	(164	3)	(169	3)	(171	5)
(172	9)	(173	11)	(174	8)	(175	25)	(176	38)
(177	16)	(178	5)	(180	4)	(183	3)	(186	6)
(187	7)	(188	7)	(189	6)	(190	6)	(191	72)
(192	17)	(193	7)	(195	3)	(196	5)	(197	3)
(198	3)	(201	4)	(202	4)	(203	7)	(204	8)
(205	5)	(206	15)	(207	28)	(208	7)	(209	5)
(212	4)	(213	5)	(214	4)	(215	3)	(216	6)
(217	3)	(218	6)	(219	14)	(220	114)	(221	20)
(222	9)	(223	3)	(226	3)	(227	4)	(230	3)
(231	7)	(232	16)	(233	8)	(234	6)	(235	6)
(236	4)	(239	3)	(244	3)	(245	7)	(246	4)
(247	4)	(248	9)	(249	6)	(250	4)	(253	5)
(257	3)	(260	3)	(261	4)	(262	5)	(263	3)
(264	5)	(265	3)	(266	3)	(267	3)	(268	3)
(274	3)	(276	4)	(277	7)	(278	4)	(279	12)
(280	4)	(289	3)	(293	4)	(294	6)	(295	3)
(296	3)	(301	4)	(302	3)	(304	3)	(305	4)
(306	7)	(307	4)	(308	4)	(309	3)	(310	5)
(313	3)	(319	3)	(320	8)	(321	3)	(322	5)
(323	5)	(324	5)	(325	3)	(326	3)	(333	3)
(334	4)	(335	6)	(336	5)	(337	3)	(338	3)
(339	3)	(341	3)	(344	3)	(347	3)	(349	5)
(350	7)	(351	21)	(352	9)	(353	3)	(361	3)
(363	3)	(364	5)	(365	4)	(367	3)	(368	3)
(372	3)	(376	3)	(377	3)	(380	4)	(381	12)
(382	11)	(383	3)	(387	4)	(388	3)	(394	3)
(395	4)	(396	4)	(397	3)	(409	3)	(412	3)
(422	6)	(423	16)	(424	10)	(425	5)	(427	3)
(437	3)	(439	3)	(442	3)	(447	3)	(449	3)
(450	3)	(452	6)	(453	20)	(454	56)	(455	26)
(456	10)	(457	3)	(460	3)	(467	3)	(470	3)
(480	3)	(481	3)	(491	3)	(492	3)	(503	3)
(506	3)	(508	3)	(513	4)	(514	4)	(515	3)
(516	4)	(519	3)	(522	3)	(526	4)	(535	3)
(536	3)	(542	3)	(544	3)	(569	3)
NAME: 13C_2491.6_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 249001-11-1
RI: 2492
RT: 15.310
NUM PEAKS: 205
(70	15)	(71	16)	(72	60)	(73	1000)	(74	66)
(75	104)	(77	10)	(82	4)	(85	15)	(86	7)
(87	5)	(88	3)	(89	14)	(90	10)	(92	5)
(93	3)	(96	7)	(98	3)	(99	10)	(100	11)
(101	27)	(102	12)	(103	28)	(104	121)	(105	16)
(106	7)	(108	5)	(110	3)	(111	4)	(113	3)
(114	7)	(115	4)	(116	6)	(117	7)	(118	5)
(119	27)	(123	4)	(126	6)	(128	3)	(129	7)
(131	27)	(132	16)	(133	42)	(134	7)	(139	6)
(141	4)	(142	6)	(143	6)	(144	4)	(145	22)
(146	13)	(147	208)	(148	41)	(149	22)	(150	3)
(151	3)	(155	4)	(158	4)	(159	3)	(160	52)
(161	16)	(162	7)	(163	6)	(168	4)	(169	10)
(170	4)	(171	4)	(172	5)	(173	5)	(174	16)
(175	11)	(176	25)	(177	5)	(185	8)	(186	3)
(188	7)	(189	4)	(191	32)	(192	12)	(193	5)
(194	4)	(195	3)	(196	3)	(202	4)	(203	6)
(204	3)	(205	8)	(206	4)	(207	33)	(208	8)
(210	4)	(211	3)	(213	3)	(214	6)	(216	5)
(218	3)	(219	6)	(220	98)	(221	52)	(222	14)
(223	7)	(231	4)	(232	11)	(233	5)	(234	7)
(235	5)	(236	3)	(237	3)	(239	3)	(245	3)
(248	4)	(249	5)	(252	6)	(256	4)	(257	4)
(258	4)	(261	5)	(263	3)	(264	12)	(265	5)
(266	4)	(267	7)	(270	4)	(273	4)	(274	3)
(275	4)	(276	7)	(277	3)	(279	10)	(280	3)
(281	20)	(282	3)	(283	3)	(288	5)	(295	6)
(309	3)	(310	4)	(317	5)	(319	8)	(320	9)
(321	3)	(323	5)	(325	8)	(326	3)	(329	3)
(334	3)	(335	3)	(341	7)	(342	4)	(347	3)
(348	4)	(350	5)	(351	19)	(352	7)	(353	3)
(355	18)	(356	9)	(357	4)	(364	3)	(374	4)
(378	4)	(381	12)	(382	6)	(383	3)	(389	3)
(390	3)	(394	4)	(398	3)	(400	3)	(401	4)
(418	3)	(419	3)	(422	5)	(423	12)	(424	6)
(425	4)	(429	5)	(430	6)	(431	5)	(434	3)
(435	5)	(438	3)	(439	4)	(449	5)	(450	4)
(452	7)	(453	19)	(454	53)	(455	20)	(456	8)
(459	4)	(471	4)	(474	5)	(481	6)	(490	4)
(491	5)	(505	4)	(528	3)	(534	3)	(541	3)
(543	3)	(557	3)	(562	4)	(569	3)	(592	3)
NAME: 13C_3307.7_1313EC07—
COMMENTS: Kopka J; MPIMP, Dept. Willmitzer
CASNO: 331001-11-1
RI: 3308
RT: 19.156
NUM PEAKS: 141
(72	135)	(73	765)	(74	279)	(75	626)	(76	387)
(77	49)	(82	9)	(83	13)	(85	29)	(86	28)
(87	205)	(88	75)	(89	209)	(90	49)	(91	189)
(93	17)	(98	19)	(100	45)	(101	29)	(102	198)
(103	128)	(104	381)	(105	53)	(106	38)	(113	12)
(115	38)	(116	38)	(117	55)	(118	102)	(119	144)
(120	23)	(121	16)	(122	7)	(128	15)	(129	12)
(130	21)	(131	34)	(132	1000)	(133	149)	(134	283)
(135	40)	(136	24)	(141	12)	(142	9)	(145	24)
(147	90)	(148	847)	(149	109)	(150	39)	(156	9)
(157	7)	(158	9)	(160	11)	(161	23)	(162	17)
(163	26)	(164	47)	(165	298)	(171	11)	(175	15)
(177	19)	(178	15)	(179	26)	(183	6)	(189	7)
(192	19)	(193	37)	(194	80)	(195	10)	(207	82)
(208	13)	(209	9)	(211	6)	(220	7)	(221	8)
(222	18)	(224	9)	(229	8)	(230	10)	(232	8)
(234	8)	(237	33)	(238	43)	(239	460)	(240	36)
(241	19)	(242	23)	(244	9)	(248	10)	(250	8)
(252	25)	(253	30)	(254	30)	(255	118)	(256	8)
(267	35)	(282	10)	(285	14)	(289	11)	(291	8)
(299	8)	(308	10)	(309	7)	(311	9)	(312	15)
(313	26)	(314	57)	(315	9)	(325	7)	(328	25)
(329	113)	(330	17)	(331	8)	(332	13)	(334	8)
(343	10)	(344	24)	(345	27)	(357	11)	(358	11)
(375	7)	(381	9)	(391	9)	(392	9)	(402	9)
(403	35)	(404	33)	(408	6)	(428	11)	(461	12)
(493	5)	(497	7)	(498	7)	(501	6)	(508	7)
(511	8)	(523	6)	(569	11)	(570	24)	(571	11)
(573	4)
NAME: 13C_3401.6_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 340002-11-1
RI: 3402
RT: 19.533
NUM PEAKS: 214
(70	188)	(71	791)	(72	275)	(73	872)	(74	1000)
(75	556)	(76	73)	(77	48)	(80	27)	(81	45)
(82	68)	(83	290)	(84	120)	(85	663)	(86	70)
(87	255)	(88	54)	(89	120)	(91	28)	(95	20)
(96	56)	(97	193)	(98	289)	(99	243)	(100	230)
(101	48)	(102	278)	(103	49)	(104	32)	(106	7)
(109	9)	(110	34)	(111	108)	(112	70)	(113	399)
(114	43)	(115	196)	(116	27)	(117	179)	(118	11)
(119	48)	(120	16)	(123	13)	(124	73)	(125	75)
(126	120)	(127	124)	(128	191)	(129	35)	(130	133)
(131	55)	(132	358)	(133	43)	(134	36)	(137	35)
(138	70)	(139	100)	(140	67)	(141	228)	(142	55)
(143	167)	(144	87)	(145	429)	(146	76)	(148	18)
(149	12)	(152	54)	(153	46)	(154	103)	(155	92)
(156	151)	(157	85)	(158	143)	(159	43)	(160	100)
(162	31)	(164	23)	(165	17)	(166	21)	(167	42)
(168	48)	(169	114)	(170	36)	(171	129)	(172	38)
(173	114)	(174	29)	(175	57)	(176	9)	(177	23)
(178	15)	(179	13)	(180	16)	(181	17)	(182	30)
(183	38)	(184	57)	(185	34)	(186	99)	(187	38)
(188	94)	(189	21)	(190	37)	(191	9)	(192	14)
(196	20)	(197	53)	(198	12)	(199	58)	(200	49)
(201	107)	(202	30)	(203	47)	(207	17)	(208	10)
(219	10)	(211	28)	(212	24)	(213	16)	(214	42)
(215	12)	(216	56)	(217	19)	(218	41)	(219	26)
(220	46)	(221	11)	(224	12)	(225	19)	(226	12)
(227	15)	(228	11)	(229	33)	(230	16)	(231	26)
(232	11)	(234	13)	(235	34)	(238	9)	(239	17)
(240	13)	(241	8)	(243	8)	(245	10)	(246	20)
(2517	12)	(253	14)	(256	14)	(259	63)	(260	10)
(261	46)	(262	18)	(263	19)	(266	14)	(272	8)
(273	10)	(274	24)	(275	18)	(276	29)	(277	51)
(278	22)	(282	10)	(286	10)	(288	11)	(289	11)
(290	9)	(291	12)	(292	16)	(302	14)	(309	10)
(319	14)	(320	9)	(322	10)	(323	8)	(324	8)
(327	10)	(332	11)	(334	10)	(335	13)	(338	14)
(342	12)	(349	16)	(361	7)	(377	11)	(379	12)
(380	15)	(391	9)	(392	12)	(394	10)	(405	11)
(406	13)	(407	43)	(422	13)	(423	25)	(424	12)
(429	15)	(442	6)	(451	11)	(452	9)	(455	7)
(468	13)	(476	11)	(495	7)	(499	9)	(512	24)
(513	45)	(514	13)	(518	8)	(523	6)	(545	10)
(546	9)	(547	8)	(566	8)	(592	6)
NAME: 13C_3494.1_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 349001-11-1
RI: 3494
RT: 19.905
NUM PEAKS: 70
(70	20)	(72	144)	(73	864)	(74	282)	(75	770)
(76	360)	(77	71)	(86	28)	(87	149)	(88	94)
(89	300)	(90	62)	(91	155)	(92	14)	(93	25)
(100	23)	(101	40)	(102	230)	(103	134)	(104	457)
(105	36)	(106	47)	(116	37)	(117	129)	(118	107)
(119	148)	(120	30)	(122	20)	(130	19)	(131	25)
(132	1000)	(133	166)	(134	281)	(135	29)	(136	22)
(146	21)	(147	65)	(148	858)	(149	130)	(150	20)
(162	23)	(168	12)	(177	35)	(179	15)	(192	26)
(193	51)	(194	114)	(195	217)	(207	78)	(222	17)
(252	15)	(255	43)	(267	38)	(268	49)	(269	376)
(270	30)	(271	16)	(284	13)	(285	45)	(328	26)
(329	140)	(343	21)	(344	73)	(345	40)	(403	32)
(404	43)	(424	12)	(425	12)	(473	10)	(572	9)
NAME: 13C_3334.7_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 334001-11-1
RI: 3335
RT: 19.264
NUM PEAKS: 191
(70	67)	(71	41)	(72	226)	(73	1000)	(74	566)
(75	796)	(76	188)	(77	53)	(80	29)	(82	43)
(83	123)	(84	46)	(85	184)	(86	56)	(87	294)
(88	66)	(89	119)	(91	57)	(92	23)	(93	24)
(94	21)	(95	33)	(96	37)	(97	46)	(98	274)
(99	40)	(100	189)	(101	54)	(102	240)	(103	57)
(104	89)	(105	16)	(111	39)	(113	267)	(114	31)
(115	147)	(116	53)	(117	137)	(118	34)	(119	51)
(123	25)	(124	120)	(125	33)	(126	138)	(127	75)
(128	328)	(129	63)	(130	137)	(131	43)	(132	156)
(133	59)	(134	156)	(135	21)	(136	20)	(137	82)
(138	184)	(139	182)	(140	57)	(141	209)	(142	70)
(143	142)	(144	47)	(145	84)	(146	45)	(148	118)
(150	22)	(151	40)	(152	155)	(153	144)	(154	364)
(155	109)	(156	333)	(157	62)	(158	100)	(159	24)
(160	57)	(161	21)	(162	20)	(164	56)	(166	63)
(167	148)	(168	80)	(169	268)	(170	141)	(171	212)
(172	49)	(173	77)	(174	33)	(175	60)	(176	16)
(177	19)	(178	51)	(179	28)	(180	46)	(181	49)
(182	126)	(183	58)	(184	158)	(185	58)	(186	88)
(187	31)	(188	32)	(189	29)	(190	16)	(192	24)
(193	38)	(194	19)	(195	55)	(196	37)	(197	106)
(198	48)	(199	126)	(201	45)	(203	29)	(204	23)
(210	50)	(211	46)	(212	105)	(213	60)	(214	108)
(215	23)	(217	17)	(219	42)	(220	19)	(222	27)
(225	23)	(226	31)	(227	128)	(228	43)	(229	54)
(230	29)	(232	15)	(240	23)	(241	24)	(242	53)
(243	50)	(244	65)	(246	24)	(251	17)	(252	15)
(253	12)	(256	15)	(257	16)	(258	15)	(259	35)
(260	18)	(261	30)	(271	24)	(272	58)	(273	15)
(284	17)	(285	26)	(287	19)	(289	11)	(292	13)
(300	17)	(302	18)	(309	22)	(334	15)	(342	9)
(350	16)	(352	14)	(362	38)	(363	83)	(364	112)
(365	15)	(368	14)	(377	20)	(379	16)	(380	14)
(386	20)	(390	28)	(391	108)	(392	163)	(393	42)
(395	13)	(405	22)	(406	16)	(407	33)	(408	33)
(435	14)	(444	17)	(483	21)	(484	15)	(494	14)
(497	32)	(498	35)	(499	13)	(509	17)	(533	13)
(568	8)
NAME: 13C_3347.5_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 335001-11-1
RI: 3348
RT: 19.315
NUM PEAKS: 140
(70	55)	(71	36)	(72	231)	(73	535)	(74	433)
(75	1000)	(76	66)	(77	32)	(82	27)	(83	125)
(84	52)	(85	242)	(86	45)	(87	264)	(88	32)
(89	123)	(90	83)	(96	18)	(97	27)	(98	317)
(99	50)	(100	206)	(101	59)	(102	190)	(103	26)
(104	35)	(111	31)	(112	34)	(113	297)	(114	55)
(115	243)	(116	33)	(117	83)	(123	12)	(124	73)
(125	24)	(126	123)	(127	39)	(128	179)	(129	44)
(130	85)	(131	30)	(132	64)	(133	12)	(136	10)
(137	29)	(138	73)	(139	100)	(140	37)	(141	180)
(142	51)	(143	131)	(144	45)	(145	64)	(146	17)
(152	53)	(153	47)	(154	108)	(155	50)	(156	173)
(157	58)	(158	117)	(159	19)	(160	54)	(161	55)
(162	18)	(166	21)	(167	39)	(168	21)	(169	88)
(170	42)	(171	145)	(172	29)	(173	70)	(174	24)
(175	25)	(178	8)	(180	11)	(181	18)	(182	35)
(184	66)	(185	18)	(186	70)	(187	23)	(188	24)
(189	17)	(190	26)	(191	8)	(195	8)	(197	26)
(198	15)	(199	63)	(200	27)	(201	39)	(202	13)
(203	31)	(204	24)	(212	34)	(213	19)	(214	43)
(216	36)	(217	27)	(218	15)	(226	13)	(227	51)
(228	27)	(229	112)	(230	14)	(231	15)	(242	21)
(243	28)	(244	78)	(245	27)	(257	16)	(258	14)
(259	11)	(261	12)	(270	6)	(271	21)	(272	86)
(276	7)	(278	7)	(302	25)	(303	9)	(317	16)
(347	20)	(348	11)	(361	46)	(362	210)	(363	44)
(364	14)	(391	15)	(392	29)	(393	18)	(407	20)
(408	51)	(409	13)	(482	17)	(483	9)	(530	8)
NAME: 13C_3353.6_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 335002-11-1
RI: 3354
RT: 19.340
NUM PEAKS: 166
(70	62)	(71	62)	(72	175)	(73	888)	(74	215)
(75	1000)	(76	232)	(77	67)	(83	148)	(84	65)
(85	190)	(86	23)	(87	321)	(88	34)	(89	79)
(90	28)	(91	37)	(93	37)	(97	41)	(98	344)
(99	52)	(100	177)	(101	42)	(102	209)	(104	129)
(105	34)	(106	29)	(110	30)	(111	47)	(112	31)
(113	284)	(114	43)	(115	169)	(117	104)	(118	51)
(119	23)	(121	17)	(124	53)	(125	26)	(126	88)
(127	44)	(128	159)	(129	72)	(130	92)	(132	103)
(134	48)	(137	43)	(138	67)	(139	82)	(140	48)
(141	161)	(142	41)	(143	126)	(144	100)	(145	109)
(146	36)	(147	181)	(150	32)	(152	76)	(153	64)
(154	120)	(155	63)	(156	141)	(157	49)	(158	145)
(160	60)	(161	17)	(162	25)	(163	24)	(165	30)
(166	46)	(169	102)	(170	57)	(171	120)	(172	25)
(173	79)	(174	23)	(179	28)	(184	37)	(185	26)
(186	84)	(188	57)	(190	19)	(192	34)	(197	24)
(198	25)	(199	44)	(200	51)	(206	50)	(207	74)
(212	40)	(213	28)	(214	51)	(215	56)	(216	27)
(217	16)	(218	27)	(220	61)	(221	117)	(222	31)
(223	42)	(227	33)	(228	58)	(229	198)	(230	26)
(231	33)	(233	20)	(245	41)	(246	104)	(253	37)
(259	22)	(274	226)	(276	31)	(280	18)	(281	49)
(293	30)	(300	25)	(308	19)	(316	26)	(320	39)
(333	23)	(342	18)	(357	30)	(375	22)	(377	28)
(379	24)	(381	32)	(382	19)	(394	46)	(400	26)
(417	33)	(420	34)	(421	20)	(425	16)	(426	31)
(429	25)	(430	23)	(433	13)	(440	25)	(441	37)
(445	27)	(449	16)	(450	23)	(455	30)	(457	24)
(484	38)	(487	22)	(499	51)	(500	109)	(501	42)
(502	17)	(515	29)	(516	39)	(520	16)	(524	29)
(525	21)	(529	18)	(534	18)	(537	18)	(545	17)
(568	12)	(569	10)	(574	11)	(587	11)	(590	14)
(599	7)
NAME: 13C_2654.6_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 266001-11-1
RI: 2655
RT: 16.184
NUM PEAKS: 100
(70	7)	(71	12)	(72	70)	(73	1000)	(74	328)
(75	86)	(85	29)	(86	16)	(87	60)	(88	13)
(89	33)	(90	12)	(99	8)	(100	14)	(101	27)
(102	32)	(103	86)	(104	312)	(105	15)	(106	8)
(114	8)	(115	28)	(116	13)	(118	24)	(119	67)
(120	6)	(128	10)	(129	7)	(130	10)	(131	69)
(132	55)	(133	204)	(134	8)	(143	8)	(144	14)
(145	13)	(146	14)	(147	210)	(148	31)	(149	15)
(157	11)	(158	7)	(159	20)	(160	17)	(172	11)
(173	33)	(174	27)	(175	30)	(176	49)	(177	15)
(187	18)	(189	13)	(190	28)	(191	19)	(192	9)
(202	5)	(203	16)	(204	23)	(205	10)	(206	32)
(207	24)	(208	4)	(213	11)	(216	6)	(218	9)
(219	9)	(220	37)	(221	8)	(224	4)	(231	9)
(232	12)	(233	10)	(245	5)	(246	9)	(247	12)
(273	6)	(274	41)	(275	22)	(276	37)	(277	15)
(294	4)	(295	7)	(301	4)	(302	12)	(303	60)
(304	15)	(306	12)	(307	61)	(308	7)	(320	10)
(334	22)	(335	18)	(336	42)	(337	12)	(338	7)
(393	15)	(410	4)	(482	6)	(483	17)	(484	7)
NAME: 13C_2689.6_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 269002-11-1
RI: 2690
RT: 16.369
NUM PEAKS: 259
(70	5)	(71	13)	(72	10)	(73	1000)	(74	86)
(75	48)	(76	13)	(77	3)	(78	3)	(82	4)
(83	3)	(84	21)	(85	20)	(86	47)	(87	12)
(88	13)	(90	19)	(93	18)	(96	7)	(97	28)
(99	20)	(100	13)	(101	7)	(103	42)	(104	287)
(105	56)	(108	19)	(115	12)	(116	4)	(117	37)
(118	18)	(119	23)	(120	7)	(121	4)	(127	17)
(128	4)	(130	6)	(132	216)	(133	51)	(134	6)
(139	7)	(140	4)	(143	19)	(145	9)	(146	26)
(147	259)	(148	70)	(149	12)	(150	20)	(151	4)
(154	7)	(156	22)	(157	11)	(160	66)	(161	43)
(164	8)	(168	8)	(169	3)	(170	9)	(171	14)
(174	187)	(175	32)	(176	29)	(177	34)	(178	5)
(179	8)	(182	4)	(184	11)	(187	9)	(188	7)
(189	6)	(190	8)	(191	81)	(192	427)	(193	69)
(194	17)	(199	16)	(200	26)	(201	11)	(204	7)
(205	38)	(206	335)	(209	4)	(215	8)	(216	16)
(217	12)	(220	231)	(221	32)	(222	10)	(231	11)
(232	9)	(233	7)	(235	36)	(236	13)	(238	4)
(244	19)	(246	4)	(247	15)	(248	66)	(249	7)
(250	5)	(251	8)	(252	9)	(254	6)	(255	13)
(256	7)	(257	19)	(258	8)	(259	4)	(260	3)
(262	12)	(263	6)	(264	22)	(265	7)	(266	3)
(272	5)	(274	5)	(278	6)	(282	21)	(285	4)
(286	4)	(287	3)	(288	8)	(289	17)	(290	14)
(291	20)	(292	3)	(293	16)	(294	15)	(305	13)
(306	13)	(307	21)	(308	16)	(309	4)	(310	11)
(312	3)	(320	13)	(321	4)	(322	16)	(323	21)
(326	4)	(327	17)	(331	6)	(332	12)	(334	4)
(336	11)	(338	3)	(339	6)	(340	8)	(341	9)
(342	6)	(343	3)	(345	5)	(346	5)	(347	4)
(352	8)	(361	5)	(363	10)	(365	3)	(366	63)
(367	353)	(368	103)	(369	50)	(370	19)	(375	4)
(378	7)	(379	15)	(382	15)	(391	10)	(397	11)
(398	14)	(399	5)	(400	6)	(403	21)	(404	7)
(405	5)	(406	8)	(407	16)	(409	12)	(417	3)
(418	3)	(419	6)	(423	3)	(424	7)	(425	7)
(427	15)	(428	11)	(429	10)	(430	4)	(433	25)
(434	14)	(437	11)	(438	5)	(439	5)	(441	4)
(442	8)	(450	3)	(451	4)	(454	7)	(456	14)
(457	11)	(458	6)	(460	11)	(461	14)	(462	8)
(464	5)	(466	11)	(469	11)	(473	15)	(474	22)
(477	3)	(480	3)	(481	11)	(482	5)	(486	7)
(487	6)	(489	14)	(491	6)	(494	6)	(496	5)
(502	4)	(505	6)	(506	7)	(508	12)	(511	15)
(512	10)	(514	7)	(515	15)	(516	11)	(518	8)
(519	11)	(522	3)	(524	16)	(526	12)	(528	14)
(529	28)	(533	4)	(535	6)	(538	8)	(539	6)
(550	5)	(552	7)	(553	6)	(556	11)	(560	4)
(561	14)	(563	8)	(564	3)	(565	6)	(567	11)
(574	7)	(575	8)	(576	6)	(581	7)	(588	8)
(591	4)	(593	3)	(594	4)	(597	8)
NAME: 13C_2617.8_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 262001-11-1
RI: 2618
RT: 15.988
NUM PEAKS: 116
(70	5)	(71	6)	(72	19)	(73	1000)	(74	89)
(75	141)	(76	9)	(77	10)	(85	5)	(86	23)
(87	12)	(88	6)	(89	10)	(90	15)	(91	3)
(100	4)	(101	9)	(102	13)	(103	30)	(104	171)
(105	18)	(106	8)	(114	7)	(115	20)	(116	10)
(117	9)	(118	23)	(119	72)	(120	7)	(121	3)
(130	4)	(131	20)	(132	160)	(133	74)	(134	24)
(135	9)	(144	5)	(145	7)	(146	22)	(147	202)
(148	44)	(149	33)	(150	5)	(151	3)	(158	6)
(159	5)	(160	40)	(161	34)	(162	6)	(163	8)
(164	4)	(173	4)	(174	73)	(175	11)	(176	16)
(177	14)	(178	6)	(188	3)	(189	18)	(190	4)
(191	33)	(192	110)	(193	21)	(194	9)	(204	3)
(205	25)	(206	63)	(207	25)	(208	8)	(218	4)
(219	14)	(220	271)	(221	67)	(222	34)	(223	6)
(232	3)	(233	5)	(234	9)	(235	14)	(236	9)
(237	3)	(246	3)	(247	5)	(248	35)	(249	14)
(250	8)	(251	6)	(262	4)	(263	4)	(264	17)
(265	5)	(266	3)	(267	6)	(277	23)	(278	6)
(279	11)	(280	4)	(281	3)	(293	3)	(294	7)
(295	22)	(296	5)	(308	4)	(322	3)	(323	8)
(324	3)	(335	3)	(336	17)	(337	13)	(338	6)
(366	21)	(367	109)	(368	36)	(369	18)	(370	4)
(383	3)
NAME: 13C_3185.4_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 318001-11-1
RI: 3185
RT: 18.659
NUM PEAKS: 138
(70	5)	(71	5)	(72	17)	(73	1000)	(74	94)
(75	99)	(76	6)	(77	6)	(84	3)	(85	8)
(86	36)	(87	13)	(88	4)	(89	9)	(90	6)
(98	4)	(100	3)	(101	6)	(102	9)	(103	22)
(104	86)	(105	9)	(106	3)	(114	5)	(115	35)
(116	17)	(117	8)	(118	13)	(119	32)	(130	6)
(131	21)	(132	133)	(133	73)	(134	17)	(135	12)
(137	4)	(144	6)	(145	8)	(146	22)	(147	233)
(148	39)	(149	28)	(151	5)	(158	8)	(159	5)
(160	37)	(161	19)	(162	3)	(173	5)	(174	48)
(175	10)	(176	9)	(177	7)	(178	7)	(181	6)
(186	3)	(187	3)	(188	8)	(189	16)	(190	4)
(191	31)	(192	36)	(193	13)	(195	6)	(203	3)
(204	4)	(205	10)	(206	54)	(207	27)	(208	7)
(209	4)	(210	3)	(211	52)	(212	11)	(213	4)
(218	5)	(219	3)	(220	98)	(221	30)	(222	11)
(225	8)	(227	19)	(232	3)	(233	5)	(234	6)
(235	9)	(236	4)	(243	11)	(245	3)	(246	4)
(247	23)	(248	32)	(249	12)	(250	5)	(255	5)
(261	4)	(262	5)	(275	3)	(276	30)	(277	187)
(278	34)	(279	16)	(283	4)	(285	7)	(294	7)
(298	7)	(299	89)	(300	24)	(301	13)	(308	6)
(309	3)	(313	4)	(314	13)	(315	194)	(316	52)
(317	26)	(318	4)	(322	3)	(323	4)	(338	7)
(359	5)	(366	3)	(367	22)	(368	6)	(373	7)
(386	13)	(387	70)	(388	25)	(389	15)	(390	3)
(428	4)	(429	16)	(430	5)	(431	3)	(518	7)
(519	21)	(520	9)	(521	6)
NAME: 13C_2718.2_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 272002-11-1
RI: 2718
RT: 16.522
NUM PEAKS: 159
(70	5)	(71	7)	(72	16)	(73	1000)	(74	91)
(75	76)	(76	3)	(77	15)	(79	3)	(84	3)
(85	8)	(86	13)	(87	7)	(88	4)	(89	26)
(90	6)	(91	6)	(98	3)	(99	3)	(100	3)
(101	7)	(102	12)	(103	41)	(104	9)	(105	11)
(106	3)	(107	4)	(114	3)	(115	14)	(116	12)
(117	8)	(118	15)	(119	12)	(121	6)	(129	4)
(130	5)	(131	18)	(132	79)	(133	73)	(134	15)
(135	21)	(136	3)	(137	11)	(144	6)	(145	26)
(146	9)	(147	119)	(148	19)	(149	15)	(150	3)
(151	9)	(158	4)	(159	4)	(160	5)	(161	7)
(163	5)	(165	4)	(167	3)	(173	5)	(174	5)
(175	4)	(176	28)	(177	6)	(179	3)	(181	13)
(182	3)	(183	5)	(186	8)	(187	4)	(188	3)
(189	4)	(190	3)	(191	14)	(192	16)	(193	16)
(194	4)	(195	14)	(196	3)	(197	4)	(202	6)
(203	4)	(204	3)	(205	4)	(206	24)	(207	23)
(208	6)	(209	6)	(210	3)	(211	74)	(212	12)
(213	7)	(218	4)	(219	5)	(220	88)	(221	18)
(222	8)	(225	30)	(226	7)	(227	19)	(228	3)
(233	4)	(234	5)	(237	9)	(238	3)	(241	3)
(242	4)	(243	4)	(248	3)	(255	5)	(268	3)
(269	3)	(274	5)	(275	3)	(276	4)	(283	7)
(284	4)	(285	8)	(298	17)	(299	157)	(300	47)
(301	24)	(302	5)	(306	3)	(313	4)	(314	19)
(315	153)	(316	44)	(317	23)	(318	4)	(329	4)
(343	6)	(355	3)	(356	14)	(357	7)	(358	8)
(359	25)	(360	8)	(361	4)	(371	3)	(372	5)
(373	6)	(374	3)	(385	4)	(386	28)	(387	100)
(388	41)	(389	22)	(390	5)	(416	6)	(417	16)
(418	6)	(419	3)	(450	3)	(451	6)	(452	3)
(461	4)	(462	12)	(463	6)	(464	3)
NAME: 13C_2724.4_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 272001-11-1
RI: 2724
RT: 16.554
NUM PEAKS: 143
(70	6)	(71	6)	(72	17)	(73	1000)	(74	92)
(75	75)	(76	4)	(77	15)	(85	9)	(86	11)
(87	6)	(88	3)	(89	36)	(90	7)	(91	7)
(98	3)	(99	3)	(100	3)	(101	8)	(102	12)
(103	44)	(104	15)	(105	13)	(106	3)	(107	5)
(114	3)	(115	14)	(116	10)	(117	9)	(118	14)
(119	13)	(120	3)	(121	6)	(123	3)	(129	4)
(130	5)	(131	18)	(132	94)	(133	74)	(134	17)
(135	22)	(136	3)	(137	12)	(144	5)	(145	30)
(146	9)	(147	109)	(148	17)	(149	14)	(151	10)
(158	3)	(159	4)	(160	4)	(161	8)	(163	6)
(165	4)	(167	3)	(173	4)	(175	4)	(176	34)
(177	7)	(179	3)	(181	14)	(182	3)	(183	4)
(186	4)	(189	4)	(190	3)	(191	12)	(193	13)
(194	3)	(195	15)	(196	3)	(197	4)	(202	4)
(203	3)	(205	4)	(207	24)	(208	6)	(209	6)
(210	4)	(211	71)	(212	11)	(213	7)	(218	4)
(219	6)	(220	91)	(221	17)	(222	8)	(225	39)
(226	8)	(227	18)	(228	3)	(233	3)	(234	6)
(237	10)	(238	3)	(241	4)	(242	4)	(243	3)
(255	4)	(268	4)	(269	4)	(274	4)	(277	3)
(283	8)	(284	4)	(285	8)	(298	18)	(299	171)
(300	50)	(301	25)	(302	5)	(313	5)	(314	18)
(315	149)	(316	42)	(317	22)	(318	4)	(329	4)
(343	6)	(355	3)	(356	11)	(357	6)	(358	8)
(359	25)	(360	8)	(361	4)	(372	3)	(373	6)
(374	3)	(385	5)	(386	34)	(387	121)	(388	49)
(389	26)	(390	7)	(417	5)	(451	5)	(461	3)
(462	9)	(463	4)	(550	3)
NAME: 13C_2562.2_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 256001-11-1
RI: 2562
RT: 15.693
NUM PEAKS: 136
(71	8)	(72	18)	(73	1000)	(74	92)	(75	88)
(76	8)	(77	10)	(84	3)	(85	21)	(86	7)
(87	9)	(88	5)	(89	39)	(90	13)	(91	6)
(98	3)	(100	4)	(101	9)	(102	12)	(103	40)
(104	98)	(105	20)	(106	6)	(107	3)	(114	3)
(115	10)	(116	18)	(117	9)	(118	15)	(119	24)
(120	5)	(121	5)	(129	3)	(130	5)	(131	20)
(132	72)	(133	62)	(134	30)	(135	16)	(136	3)
(137	5)	(144	3)	(145	10)	(146	11)	(147	133)
(148	24)	(150	5)	(151	5)	(158	4)	(160	6)
(161	29)	(162	6)	(163	6)	(164	3)	(165	3)
(173	11)	(174	7)	(175	4)	(176	12)	(177	5)
(181	6)	(183	3)	(188	3)	(189	4)	(190	3)
(191	15)	(192	15)	(193	10)	(194	3)	(195	6)
(203	5)	(204	5)	(205	4)	(206	25)	(207	17)
(208	5)	(209	3)	(211	37)	(212	6)	(213	3)
(218	4)	(219	6)	(220	38)	(221	9)	(222	6)
(225	11)	(227	8)	(232	4)	(233	4)	(234	3)
(235	4)	(243	3)	(247	3)	(248	3)	(249	3)
(250	3)	(251	6)	(255	5)	(264	5)	(265	10)
(266	5)	(283	5)	(284	3)	(285	5)	(298	10)
(299	89)	(300	28)	(301	12)	(313	3)	(314	7)
(315	41)	(316	12)	(317	6)	(329	4)	(331	3)
(336	4)	(343	6)	(344	3)	(358	8)	(359	34)
(360	11)	(361	5)	(372	3)	(373	4)	(385	4)
(386	33)	(387	116)	(388	51)	(389	24)	(390	6)
(403	3)	(474	6)	(475	16)	(476	8)	(477	5)
(478	3)
NAME: 13C_2579.9_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 258001-11-1
RI: 2580
RT: 15.787
NUM PEAKS: 335
(70	29)	(71	30)	(72	214)	(73	1000)	(74	332)
(75	309)	(76	39)	(77	31)	(78	6)	(79	8)
(80	6)	(82	7)	(83	27)	(84	13)	(85	68)
(86	31)	(87	155)	(88	55)	(89	137)	(90	45)
(91	15)	(92	8)	(93	7)	(94	6)	(96	7)
(98	32)	(99	11)	(100	49)	(101	31)	(102	121)
(103	171)	(104	352)	(105	49)	(106	19)	(109	6)
(111	8)	(113	11)	(114	8)	(115	36)	(116	22)
(117	59)	(118	109)	(119	135)	(120	22)	(121	6)
(122	5)	(124	6)	(125	7)	(126	3)	(128	15)
(129	12)	(130	49)	(131	51)	(132	492)	(133	179)
(134	136)	(135	31)	(136	5)	(137	4)	(138	7)
(139	7)	(141	7)	(142	6)	(143	13)	(144	12)
(145	41)	(146	19)	(147	420)	(148	106)	(149	73)
(150	24)	(151	10)	(152	7)	(153	6)	(154	3)
(156	10)	(157	6)	(158	11)	(159	10)	(160	24)
(161	17)	(162	16)	(163	15)	(164	9)	(165	8)
(167	5)	(168	6)	(169	5)	(170	5)	(171	4)
(172	8)	(173	8)	(174	6)	(175	11)	(176	8)
(177	24)	(178	13)	(179	6)	(180	3)	(181	4)
(183	5)	(184	3)	(185	4)	(186	4)	(187	6)
(188	6)	(190	8)	(191	9)	(192	22)	(193	16)
(194	6)	(195	6)	(196	6)	(197	4)	(198	5)
(199	4)	(200	3)	(201	3)	(202	8)	(203	4)
(204	3)	(205	9)	(206	147)	(207	139)	(208	29)
(209	13)	(210	5)	(221	9)	(222	35)	(223	9)
(224	11)	(226	7)	(229	5)	(231	4)	(232	3)
(233	3)	(234	12)	(235	15)	(236	5)	(237	7)
(238	7)	(239	5)	(240	11)	(241	6)	(242	7)
(243	4)	(244	3)	(245	4)	(246	8)	(247	4)
(249	4)	(250	4)	(252	20)	(253	43)	(254	8)
(256	4)	(260	4)	(262	4)	(265	5)	(266	7)
(267	31)	(268	15)	(269	7)	(270	5)	(271	4)
(272	4)	(275	3)	(279	6)	(280	9)	(281	5)
(282	8)	(283	6)	(284	3)	(285	4)	(290	3)
(292	7)	(294	4)	(295	4)	(296	8)	(297	24)
(298	11)	(300	5)	(301	4)	(302	4)	(303	3)
(305	4)	(306	5)	(307	3)	(309	9)	(310	7)
(311	7)	(312	6)	(313	3)	(314	6)	(315	5)
(316	8)	(317	5)	(318	4)	(319	3)	(320	4)
(321	3)	(322	5)	(325	11)	(326	10)	(327	14)
(328	3)	(329	4)	(331	7)	(332	6)	(334	5)
(337	5)	(338	4)	(340	7)	(344	6)	(345	6)
(347	5)	(348	6)	(353	3)	(355	8)	(356	6)
(357	5)	(360	4)	(361	7)	(371	6)	(373	5)
(374	4)	(375	5)	(378	4)	(381	7)	(382	5)
(383	4)	(384	5)	(385	15)	(386	27)	(387	88)
(388	29)	(389	9)	(390	4)	(391	4)	(395	6)
(396	6)	(397	4)	(398	7)	(399	7)	(400	8)
(401	15)	(402	7)	(403	10)	(406	4)	(408	4)
(409	3)	(410	5)	(412	4)	(415	7)	(419	5)
(420	5)	(422	3)	(423	5)	(424	5)	(429	4)
(430	3)	(431	7)	(432	4)	(438	4)	(439	6)
(440	4)	(441	3)	(443	4)	(444	4)	(446	4)
(447	4)	(453	3)	(454	4)	(455	5)	(456	5)
(458	5)	(459	6)	(460	4)	(461	4)	(462	5)
(463	5)	(464	6)	(465	5)	(466	3)	(467	3)
(472	5)	(473	6)	(474	4)	(475	9)	(476	12)
(477	9)	(478	6)	(479	4)	(483	4)	(484	4)
(485	6)	(486	4)	(488	5)	(491	4)	(492	6)
(493	6)	(496	3)	(497	4)	(502	4)	(503	5)
(506	5)	(508	3)	(509	5)	(512	4)	(517	3)
(522	7)	(525	4)	(526	4)	(528	5)	(531	4)
(536	3)	(539	3)	(540	3)	(541	7)	(542	3)
(544	5)	(546	4)	(547	4)	(548	3)	(550	3)
(551	3)	(552	4)	(555	3)	(558	5)	(561	4)
(564	3)	(572	4)	(584	3)	(590	3)	(591	3)
NAME: 13C_2390.1_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 239001-11-1
RI: 2390
RT: 14.779
NUM PEAKS: 108
(70	5)	(71	9)	(73	1000)	(74	90)	(75	102)
(76	7)	(77	11)	(84	3)	(85	8)	(86	16)
(87	8)	(88	4)	(89	7)	(90	4)	(99	3)
(100	3)	(101	5)	(102	9)	(103	28)	(104	29)
(105	10)	(107	3)	(113	3)	(114	5)	(115	15)
(116	15)	(117	8)	(118	14)	(119	15)	(121	3)
(130	4)	(131	22)	(132	113)	(133	65)	(134	13)
(135	15)	(137	5)	(145	5)	(146	13)	(147	149)
(148	26)	(149	22)	(150	3)	(151	5)	(160	10)
(161	7)	(164	3)	(174	10)	(175	3)	(176	3)
(177	3)	(181	6)	(189	5)	(191	26)	(192	37)
(193	16)	(194	4)	(195	6)	(205	7)	(206	163)
(207	40)	(208	15)	(209	3)	(211	41)	(212	7)
(213	4)	(219	3)	(220	45)	(221	11)	(222	5)
(225	9)	(226	3)	(227	8)	(235	3)	(243	3)
(247	5)	(248	6)	(249	3)	(255	5)	(271	4)
(276	6)	(277	13)	(278	3)	(283	4)	(285	5)
(298	11)	(299	98)	(300	28)	(301	13)	(302	3)
(308	4)	(314	6)	(315	28)	(316	8)	(317	4)
(351	6)	(358	6)	(359	26)	(360	8)	(361	4)
(372	5)	(373	17)	(374	6)	(386	24)	(387	82)
(388	35)	(389	18)	(390	5)
NAME: 13C_2347.2_1313EC07_Glucose-6-phosphate
methoxyamine {BP} (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 235002-11-1
RI: 2347
RT: 14.551
NUM PEAKS: 96
(70	5)	(71	10)	(72	16)	(73	1000)	(74	89)
(75	79)	(76	5)	(85	8)	(86	5)	(87	8)
(88	3)	(89	49)	(90	9)	(101	13)	(102	12)
(104	43)	(107	3)	(115	8)	(116	11)	(118	17)
(119	12)	(120	3)	(121	4)	(131	17)	(132	73)
(133	70)	(134	18)	(135	15)	(137	6)	(145	4)
(146	9)	(147	114)	(148	19)	(149	13)	(151	6)
(158	3)	(160	4)	(161	33)	(162	40)	(163	15)
(164	3)	(173	3)	(174	5)	(181	7)	(192	7)
(193	10)	(194	3)	(195	8)	(197	3)	(207	15)
(208	3)	(209	3)	(211	46)	(212	8)	(213	4)
(220	30)	(225	13)	(226	3)	(227	10)	(233	4)
(234	5)	(235	5)	(243	4)	(248	3)	(251	6)
(255	5)	(283	4)	(285	4)	(298	12)	(299	105)
(300	32)	(301	15)	(302	3)	(313	3)	(314	8)
(315	46)	(316	14)	(317	7)	(331	4)	(343	5)
(344	3)	(358	8)	(359	35)	(360	11)	(361	5)
(373	4)	(385	3)	(386	32)	(387	116)	(388	49)
(389	26)	(390	7)	(474	4)	(475	12)	(476	6)
(477	3)
NAME: 13C_2313.4_1313EC07_Galactose-6-phosphate
methoxyamine (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 232001-11-1
RI: 2313
RT: 14.372
NUM PEAKS: 108
(70	5)	(71	5)	(72	17)	(73	1000)	(74	90)
(75	91)	(76	5)	(77	9)	(86	9)	(87	11)
(88	5)	(89	37)	(90	8)	(91	4)	(100	3)
(101	14)	(102	12)	(103	48)	(105	23)	(106	4)
(107	3)	(115	10)	(116	17)	(117	9)	(118	16)
(119	14)	(121	4)	(129	3)	(130	6)	(131	20)
(132	72)	(133	66)	(134	16)	(135	15)	(137	6)
(144	4)	(145	7)	(146	11)	(147	144)	(148	24)
(149	16)	(151	6)	(159	3)	(160	5)	(161	30)
(162	61)	(163	14)	(164	4)	(173	4)	(174	5)
(175	3)	(176	5)	(177	4)	(181	7)	(189	3)
(190	3)	(191	14)	(192	9)	(193	11)	(195	8)
(203	3)	(204	3)	(205	4)	(206	12)	(207	19)
(208	5)	(209	3)	(211	42)	(212	7)	(213	4)
(218	6)	(219	8)	(225	12)	(226	3)	(227	10)
(232	3)	(233	4)	(234	6)	(235	5)	(248	3)
(249	3)	(251	4)	(255	5)	(283	4)	(285	4)
(298	9)	(299	89)	(300	26)	(301	13)	(302	3)
(331	6)	(336	6)	(343	6)	(358	7)	(359	32)
(360	10)	(361	5)	(373	3)	(385	3)	(386	27)
(387	101)	(388	42)	(389	23)	(390	6)	(474	4)
(475	11)	(476	5)	(477	3)
NAME: 13C_2311.9_1313EC07_Fructose-6-phosphate
methoxyamine (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 232002-11-1
RI: 2312
RT: 14.363
NUM PEAKS: 135
(70	4)	(71	8)	(72	12)	(73	1000)	(74	93)
(75	16)	(77	5)	(85	27)	(86	5)	(89	36)
(90	15)	(91	6)	(98	3)	(101	4)	(102	5)
(103	37)	(104	122)	(105	12)	(106	7)	(114	3)
(115	7)	(116	18)	(117	8)	(118	12)	(119	33)
(120	7)	(129	4)	(130	4)	(131	19)	(132	87)
(133	47)	(134	30)	(135	14)	(137	6)	(142	3)
(145	9)	(146	5)	(147	163)	(148	27)	(149	18)
(150	3)	(151	5)	(158	3)	(159	4)	(160	6)
(173	9)	(174	3)	(175	3)	(176	7)	(177	3)
(181	8)	(183	3)	(186	4)	(188	3)	(189	4)
(191	6)	(192	11)	(193	9)	(195	8)	(203	4)
(204	3)	(205	3)	(206	14)	(207	16)	(208	6)
(209	3)	(211	52)	(212	10)	(213	5)	(217	3)
(218	3)	(219	9)	(220	177)	(221	39)	(222	17)
(223	4)	(225	15)	(226	4)	(227	21)	(228	4)
(233	3)	(237	3)	(248	4)	(249	3)	(255	5)
(260	3)	(261	4)	(262	3)	(263	3)	(264	5)
(265	10)	(266	4)	(267	3)	(274	3)	(276	3)
(283	3)	(285	5)	(297	3)	(298	10)	(299	86)
(300	31)	(301	15)	(302	4)	(306	3)	(307	3)
(308	3)	(309	3)	(313	3)	(314	28)	(315	274)
(316	79)	(317	41)	(318	8)	(319	3)	(322	3)
(323	3)	(329	4)	(343	6)	(344	3)	(345	3)
(358	5)	(359	19)	(360	7)	(361	4)	(362	3)
(372	3)	(373	7)	(374	5)	(402	4)	(403	11)
(404	5)	(461	12)	(462	30)	(463	14)	(464	6)
NAME: 13C_2257.9_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 226001-11-1
RI: 2258
RT: 14.076
NUM PEAKS: 138
(70	7)	(71	10)	(72	31)	(73	1000)	(74	113)
(75	105)	(76	8)	(84	5)	(85	15)	(86	9)
(87	25)	(88	20)	(89	245)	(90	21)	(98	3)
(99	3)	(100	9)	(101	16)	(102	13)	(103	20)
(104	187)	(105	17)	(106	5)	(113	4)	(114	5)
(115	9)	(116	12)	(118	12)	(119	53)	(130	8)
(131	25)	(132	24)	(133	39)	(134	10)	(142	4)
(144	6)	(145	19)	(146	20)	(147	228)	(148	44)
(149	22)	(156	3)	(157	5)	(158	4)	(159	7)
(160	8)	(161	10)	(163	5)	(171	3)	(172	6)
(173	14)	(174	5)	(175	8)	(176	12)	(177	7)
(178	5)	(179	26)	(180	3)	(186	5)	(187	6)
(188	9)	(189	7)	(190	3)	(191	19)	(192	16)
(193	7)	(202	4)	(203	5)	(204	6)	(205	5)
(207	25)	(208	28)	(209	4)	(214	3)	(218	3)
(219	7)	(220	78)	(221	20)	(222	6)	(232	4)
(233	12)	(246	3)	(247	8)	(248	3)	(251	3)
(259	3)	(260	4)	(261	7)	(262	6)	(263	4)
(265	6)	(266	3)	(274	3)	(275	4)	(276	6)
(277	3)	(278	3)	(279	7)	(280	3)	(291	3)
(292	3)	(293	3)	(294	4)	(296	3)	(304	3)
(305	3)	(306	3)	(307	4)	(309	3)	(310	7)
(334	5)	(335	14)	(336	7)	(337	3)	(350	3)
(351	6)	(352	5)	(378	4)	(379	3)	(380	8)
(381	9)	(382	23)	(383	7)	(410	3)	(411	4)
(441	3)	(442	4)	(452	3)	(453	8)	(454	4)
(468	4)	(483	4)	(484	3)	(558	5)	(559	3)
(560	3)	(561	6)	(562	3)
NAME: 13C_2294.1_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 230001-11-1
RI: 2294
RT: 14.269
NUM PEAKS: 188
(70	7)	(71	5)	(73	758)	(74	78)	(75	66)
(80	4)	(82	5)	(86	7)	(90	24)	(94	9)
(97	6)	(99	15)	(103	62)	(104	320)	(105	34)
(107	9)	(110	12)	(112	9)	(113	4)	(115	21)
(116	18)	(117	21)	(118	21)	(125	5)	(130	14)
(132	78)	(133	56)	(135	12)	(136	7)	(141	5)
(143	11)	(144	8)	(146	31)	(148	24)	(149	20)
(152	7)	(153	5)	(156	8)	(157	24)	(161	11)
(162	11)	(164	12)	(166	8)	(168	13)	(172	7)
(173	6)	(174	15)	(176	7)	(179	12)	(183	6)
(184	9)	(185	9)	(187	11)	(188	6)	(191	31)
(192	54)	(193	9)	(195	14)	(196	6)	(197	9)
(198	8)	(199	8)	(200	9)	(204	8)	(205	40)
(206	1000)	(207	122)	(208	63)	(213	6)	(214	6)
(215	12)	(217	22)	(218	7)	(220	50)	(221	23)
(222	41)	(223	8)	(232	6)	(234	9)	(236	15)
(237	15)	(243	7)	(244	13)	(246	5)	(247	7)
(252	7)	(253	8)	(257	6)	(259	12)	(260	15)
(263	14)	(264	10)	(268	12)	(269	16)	(271	10)
(272	17)	(278	6)	(292	10)	(302	6)	(308	7)
(309	7)	(317	14)	(323	10)	(324	10)	(326	10)
(330	7)	(332	12)	(333	6)	(339	15)	(340	15)
(341	39)	(343	12)	(345	9)	(346	8)	(353	12)
(364	14)	(365	13)	(366	12)	(367	20)	(368	9)
(371	12)	(376	14)	(378	12)	(379	13)	(383	13)
(384	10)	(389	9)	(390	5)	(391	12)	(394	8)
(395	8)	(402	18)	(408	9)	(410	10)	(411	7)
(415	7)	(421	13)	(426	8)	(430	10)	(443	13)
(447	24)	(448	9)	(449	10)	(453	16)	(454	12)
(458	9)	(459	12)	(461	11)	(471	8)	(477	9)
(480	18)	(483	6)	(484	13)	(488	10)	(489	8)
(491	9)	(493	13)	(494	8)	(499	12)	(502	10)
(503	15)	(504	7)	(505	8)	(509	12)	(510	12)
(513	18)	(514	14)	(515	17)	(524	8)	(528	12)
(529	9)	(532	8)	(533	13)	(548	14)	(549	16)
(553	7)	(555	16)	(559	5)	(560	6)	(563	7)
(566	7)	(569	12)	(571	13)	(575	7)	(578	4)
(580	6)	(590	7)	(591	8)
NAME: 13C_2285.3_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willinitzer
CASNO: 228001-11-1
RI: 2285
RT: 14.222
NUM PEAKS: 106
(71	7)	(72	20)	(73	1000)	(74	95)	(75	145)
(76	9)	(77	5)	(85	6)	(86	9)	(87	12)
(88	4)	(89	39)	(90	15)	(100	4)	(101	17)
(102	15)	(103	51)	(104	36)	(105	26)	(106	3)
(116	14)	(117	10)	(118	133)	(119	330)	(120	29)
(121	13)	(130	5)	(131	16)	(132	62)	(133	44)
(134	15)	(135	5)	(144	4)	(145	9)	(146	25)
(147	132)	(148	25)	(149	18)	(160	8)	(161	98)
(162	120)	(163	60)	(164	10)	(165	3)	(173	5)
(174	5)	(176	6)	(177	6)	(190	3)	(191	16)
(192	9)	(193	11)	(203	3)	(204	4)	(206	6)
(207	9)	(209	4)	(215	3)	(216	5)	(218	6)
(219	10)	(220	71)	(221	20)	(222	9)	(233	4)
(234	8)	(235	16)	(236	7)	(237	15)	(238	3)
(248	5)	(251	13)	(252	3)	(253	13)	(262	5)
(263	3)	(264	3)	(265	4)	(274	3)	(278	4)
(280	5)	(281	4)	(294	4)	(296	10)	(297	82)
(298	16)	(306	4)	(307	3)	(308	4)	(309	3)
(310	4)	(323	10)	(324	4)	(325	10)	(326	3)
(327	3)	(333	3)	(334	4)	(352	3)	(368	3)
(412	6)	(413	25)	(414	9)	(415	4)	(441	3)
(513	3)
NAME: 13C_1396.1_1313EC11—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 140003-11-1
RI: 1396
RT: 7.541
NUM PEAKS: 66
(70	5)	(71	5)	(72	21)	(73	1000)	(74	85)
(75	322)	(76	10)	(77	10)	(84	1)	(85	6)
(86	2)	(91	12)	(99	2)	(103	50)	(104	8)
(105	6)	(110	1)	(112	3)	(117	13)	(118	192)
(119	660)	(120	59)	(121	21)	(126	2)	(133	129)
(134	15)	(135	14)	(136	2)	(137	2)	(144	3)
(146	9)	(149	115)	(150	15)	(161	2)	(163	4)
(176	9)	(177	11)	(178	4)	(191	2)	(192	2)
(193	3)	(200	4)	(207	13)	(208	3)	(209	2)
(211	1)	(216	2)	(235	3)	(236	10)	(237	134)
(238	23)	(239	9)	(242	1)	(249	1)	(250	24)
(251	3)	(252	3)	(268	6)	(288	1)	(308	7)
(309	89)	(310	24)	(311	14)	(312	2)	(340	7)
(341	2)
NAME: 13C_1475.5_1313EC07_Citramalic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 148001-11-1
RI: 1476
RT: 8.482
NUM PEAKS: 94
(70	7)	(71	15)	(72	90)	(73	1000)	(74	95)
(75	209)	(76	21)	(77	7)	(86	3)	(87	10)
(88	5)	(89	37)	(100	11)	(101	9)	(102	18)
(103	14)	(104	5)	(116	5)	(117	16)	(118	125)
(119	15)	(120	4)	(131	28)	(132	10)	(133	76)
(134	11)	(135	10)	(136	1)	(137	1)	(146	9)
(147	368)	(148	69)	(149	76)	(150	10)	(151	7)
(152	1)	(160	4)	(161	19)	(162	2)	(163	28)
(164	4)	(165	2)	(174	4)	(175	5)	(176	3)
(178	1)	(190	22)	(191	9)	(192	21)	(193	8)
(194	2)	(206	31)	(207	11)	(208	3)	(211	2)
(218	1)	(219	8)	(221	32)	(222	7)	(223	3)
(224	1)	(227	2)	(229	1)	(234	26)	(235	35)
(236	18)	(237	5)	(238	1)	(247	1)	(250	7)
(251	136)	(252	23)	(253	11)	(254	1)	(263	2)
(264	32)	(265	5)	(266	4)	(280	3)	(293	1)
(299	3)	(301	1)	(308	2)	(309	4)	(310	1)
(322	1)	(324	1)	(325	15)	(326	6)	(337	2)
(338	1)	(353	1)	(354	10)	(355	3)
NAME: 13C_1735.8_1313EC07_Glycerol-2-phosphate (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 174002-11-1
RI: 1736
RT: 10.586
NUM PEAKS: 421
(70	8)	(71	21)	(72	39)	(73	1000)	(74	110)
(75	219)	(76	14)	(77	39)	(78	3)	(79	13)
(80	14)	(81	10)	(82	19)	(83	10)	(84	26)
(85	11)	(86	1)	(87	155)	(88	35)	(89	31)
(90	8)	(91	27)	(92	8)	(93	5)	(94	7)
(95	3)	(96	4)	(98	16)	(99	11)	(100	28)
(101	25)	(102	49)	(103	149)	(105	26)	(106	11)
(107	16)	(108	3)	(109	10)	(111	10)	(112	10)
(113	14)	(114	6)	(115	51)	(116	20)	(117	29)
(118	82)	(121	25)	(124	15)	(127	24)	(128	34)
(129	33)	(130	24)	(131	47)	(132	136)	(133	81)
(134	15)	(135	20)	(136	5)	(137	14)	(138	8)
(139	6)	(141	49)	(142	12)	(144	12)	(146	15)
(147	185)	(148	5)	(149	12)	(151	24)	(152	34)
(153	19)	(154	4)	(155	27)	(156	19)	(157	61)
(158	2)	(159	23)	(160	11)	(162	13)	(165	4)
(166	10)	(167	2)	(168	2)	(169	2)	(170	9)
(171	7)	(172	7)	(174	1)	(175	435)	(176	28)
(177	42)	(178	5)	(179	22)	(180	95)	(181	46)
(182	16)	(183	16)	(184	15)	(185	15)	(186	19)
(187	4)	(189	25)	(190	73)	(191	3)	(192	14)
(193	23)	(194	8)	(195	12)	(196	14)	(197	18)
(198	29)	(199	8)	(201	15)	(202	5)	(203	25)
(205	1)	(210	3)	(211	227)	(212	41)	(213	31)
(214	9)	(215	6)	(216	9)	(217	18)	(218	21)
(223	14)	(224	3)	(225	8)	(227	38)	(228	2)
(229	13)	(230	1)	(231	76)	(232	24)	(234	2)
(235	2)	(236	5)	(238	14)	(239	4)	(240	6)
(242	20)	(243	294)	(244	54)	(245	38)	(246	11)
(247	3)	(249	11)	(251	1)	(252	9)	(253	9)
(255	7)	(256	6)	(257	9)	(258	3)	(259	17)
(260	16)	(261	8)	(263	5)	(265	10)	(266	3)
(267	9)	(268	14)	(269	83)	(270	22)	(271	8)
(272	3)	(273	3)	(274	12)	(275	14)	(276	12)
(277	13)	(280	9)	(282	6)	(283	26)	(284	17)
(285	32)	(286	12)	(287	12)	(288	6)	(291	4)
(294	8)	(295	8)	(296	7)	(297	5)	(298	19)
(299	173)	(300	60)	(301	36)	(302	8)	(303	5)
(304	6)	(306	1)	(308	32)	(309	24)	(311	3)
(312	7)	(313	9)	(314	14)	(315	36)	(316	14)
(318	7)	(319	6)	(320	9)	(321	25)	(322	4)
(326	8)	(329	12)	(330	3)	(331	12)	(332	9)
(333	8)	(334	7)	(337	9)	(338	9)	(339	9)
(340	9)	(341	4)	(343	8)	(344	2)	(345	5)
(346	9)	(347	12)	(348	22)	(349	8)	(351	13)
(352	9)	(353	8)	(355	8)	(356	7)	(357	9)
(358	5)	(359	8)	(360	10)	(361	5)	(362	5)
(363	12)	(364	3)	(365	4)	(370	11)	(371	3)
(372	13)	(373	21)	(374	15)	(375	21)	(376	13)
(377	12)	(378	18)	(379	3)	(380	15)	(381	5)
(384	5)	(385	15)	(386	7)	(387	6)	(388	7)
(389	27)	(390	18)	(391	4)	(392	10)	(393	9)
(394	10)	(395	9)	(396	12)	(397	6)	(398	3)
(399	14)	(400	9)	(401	17)	(402	1)	(403	6)
(404	13)	(405	6)	(407	7)	(408	3)	(409	4)
(411	12)	(414	2)	(415	7)	(416	15)	(417	11)
(418	8)	(419	4)	(420	7)	(421	2)	(422	3)
(423	15)	(424	4)	(426	13)	(427	2)	(429	5)
(430	2)	(431	1)	(432	4)	(433	1)	(435	3)
(436	15)	(437	7)	(439	13)	(440	15)	(441	1)
(442	5)	(443	2)	(444	3)	(446	6)	(447	6)
(448	22)	(449	12)	(450	5)	(451	6)	(452	7)
(453	4)	(454	10)	(455	12)	(457	2)	(459	12)
(460	12)	(461	11)	(463	10)	(466	6)	(467	9)
(470	15)	(471	12)	(472	3)	(473	9)	(475	14)
(476	10)	(478	1)	(479	6)	(480	10)	(481	6)
(482	8)	(483	1)	(484	9)	(485	13)	(486	2)
(487	5)	(488	6)	(489	4)	(491	10)	(492	6)
(493	10)	(494	8)	(495	9)	(496	5)	(498	8)
(499	9)	(500	6)	(501	8)	(502	2)	(503	7)
(504	9)	(505	2)	(507	9)	(508	5)	(509	23)
(510	9)	(512	7)	(513	3)	(514	2)	(516	11)
(517	9)	(518	7)	(519	8)	(520	6)	(521	5)
(522	11)	(523	2)	(524	10)	(525	9)	(527	5)
(528	18)	(529	13)	(530	15)	(531	3)	(532	4)
(534	2)	(535	11)	(536	6)	(538	5)	(539	2)
(540	5)	(541	3)	(542	6)	(543	12)	(544	6)
(546	5)	(550	11)	(551	8)	(552	11)	(554	3)
(555	4)	(557	1)	(558	9)	(561	10)	(562	4)
(563	6)	(564	1)	(565	7)	(566	9)	(569	1)
(570	3)	(571	2)	(572	11)	(573	9)	(574	3)
(575	1)	(576	1)	(578	2)	(581	3)	(582	1)
(583	2)	(584	9)	(587	1)	(588	8)	(590	1)
(591	3)	(592	2)	(594	3)	(595	1)	(596	2)
(597	3)
NAME: 13C_1755.8_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 176003-11-1
RI: 1756
RT: 10.758
NUM PEAKS: 124
(70	30)	(71	81)	(72	51)	(73	1000)	(79	12)
(80	5)	(81	5)	(84	11)	(85	57)	(86	17)
(87	45)	(91	4)	(92	3)	(93	6)	(94	3)
(97	10)	(98	3)	(99	39)	(101	125)	(102	20)
(103	15)	(108	2)	(109	2)	(112	5)	(113	14)
(114	5)	(115	26)	(117	20)	(121	1)	(122	1)
(125	2)	(126	7)	(127	10)	(130	4)	(131	56)
(133	62)	(134	9)	(135	5)	(140	2)	(142	5)
(143	18)	(147	245)	(148	47)	(149	22)	(156	2)
(157	4)	(158	16)	(159	21)	(161	7)	(170	3)
(171	10)	(174	12)	(175	50)	(176	9)	(184	6)
(185	7)	(186	5)	(187	7)	(199	3)	(200	9)
(201	4)	(206	19)	(214	5)	(216	5)	(217	16)
(230	5)	(242	4)	(243	15)	(244	6)	(245	4)
(246	4)	(250	1)	(256	11)	(257	69)	(258	282)
(259	63)	(260	23)	(261	4)	(262	3)	(272	2)
(273	9)	(274	45)	(275	9)	(276	4)	(287	9)
(288	4)	(289	3)	(290	3)	(291	1)	(301	2)
(308	1)	(309	1)	(315	1)	(317	3)	(331	6)
(332	6)	(333	8)	(334	5)	(337	2)	(347	3)
(360	5)	(361	21)	(362	79)	(363	23)	(364	10)
(369	1)	(370	1)	(376	7)	(377	9)	(378	3)
(387	1)	(388	1)	(418	1)	(443	2)	(455	1)
(466	1)	(489	2)	(506	1)	(513	1)	(558	1)
(573	1)	(584	1)	(589	1)	(592	1)
NAME: 13C_1761.5_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 176004-11-1
RI: 1762
RT: 10.791
NUM PEAKS: 88
(70	13)	(73	1000)	(83	4)	(89	102)	(90	22)
(91	5)	(98	5)	(99	44)	(103	42)	(104	95)
(105	41)	(106	5)	(111	1)	(119	73)	(120	7)
(121	2)	(127	5)	(128	8)	(129	28)	(133	68)
(134	35)	(135	8)	(136	1)	(143	8)	(144	10)
(145	214)	(147	114)	(149	14)	(156	2)	(157	4)
(163	11)	(164	2)	(170	1)	(171	3)	(172	12)
(173	26)	(185	4)	(186	5)	(187	4)	(188	13)
(189	60)	(201	4)	(202	6)	(203	19)	(205	20)
(206	8)	(207	36)	(208	5)	(209	2)	(217	7)
(231	7)	(232	2)	(234	24)	(235	500)	(236	57)
(237	19)	(238	1)	(247	3)	(261	1)	(271	1)
(276	2)	(277	5)	(278	1)	(279	2)	(290	2)
(291	2)	(292	2)	(305	1)	(306	1)	(307	1)
(309	1)	(310	6)	(311	1)	(319	1)	(320	3)
(321	18)	(322	4)	(323	1)	(337	4)	(338	3)
(339	1)	(348	1)	(410	2)	(411	7)	(412	2)
(413	1)	(426	1)	(427	2)
NAME: 13C_1796.3_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 180001-11-1
RI: 1796
RT: 11.063
NUM PEAKS: 145
(70	21)	(71	20)	(72	35)	(73	1000)	(74	95)
(75	235)	(76	17)	(77	12)	(84	8)	(85	17)
(86	11)	(87	38)	(88	133)	(89	79)	(90	19)
(91	6)	(92	2)	(98	9)	(99	101)	(100	16)
(101	23)	(102	17)	(103	68)	(104	117)	(105	88)
(106	11)	(107	3)	(113	4)	(114	4)	(115	19)
(116	13)	(117	15)	(118	44)	(119	71)	(120	8)
(121	2)	(126	1)	(127	7)	(128	12)	(129	11)
(130	10)	(131	32)	(132	71)	(133	85)	(134	27)
(135	7)	(136	1)	(142	2)	(143	5)	(144	12)
(145	22)	(146	15)	(147	142)	(148	32)	(149	27)
(150	3)	(151	3)	(156	3)	(157	4)	(158	6)
(159	14)	(160	58)	(161	14)	(162	52)	(163	20)
(164	4)	(166	1)	(172	8)	(173	18)	(174	6)
(177	11)	(178	18)	(179	2)	(183	4)	(187	3)
(188	2)	(189	6)	(191	36)	(192	21)	(199	2)
(200	4)	(202	6)	(203	80)	(204	13)	(205	29)
(206	18)	(207	43)	(208	8)	(209	3)	(217	4)
(218	6)	(219	3)	(220	47)	(221	9)	(222	39)
(223	4)	(224	1)	(230	1)	(231	7)	(232	2)
(233	5)	(234	11)	(235	109)	(236	13)	(237	4)
(240	1)	(246	2)	(247	2)	(248	7)	(249	1)
(263	6)	(264	1)	(275	3)	(276	2)	(277	7)
(278	2)	(279	2)	(281	3)	(282	3)	(290	2)
(291	1)	(296	1)	(305	2)	(306	2)	(308	1)
(309	2)	(310	11)	(311	3)	(312	1)	(320	3)
(321	20)	(322	5)	(323	2)	(324	2)	(325	9)
(326	1)	(336	1)	(337	5)	(338	5)	(351	1)
(352	2)	(381	1)	(411	3)	(412	1)	(427	1)
NAME: 13C_3379.6_1313EC07_Lanosta-8,24-dien-3-beta-ol (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 338001-11-1
RI: 3380
RT: 19.444
NUM PEAKS: 303
(70	50)	(71	29)	(72	235)	(73	810)	(74	1000)
(75	516)	(76	61)	(77	21)	(78	5)	(79	6)
(80	8)	(81	9)	(82	17)	(83	91)	(84	31)
(85	144)	(86	29)	(87	250)	(88	41)	(89	135)
(90	10)	(91	23)	(92	5)	(93	5)	(94	6)
(95	8)	(96	14)	(97	19)	(98	182)	(99	28)
(100	176)	(101	38)	(102	289)	(103	33)	(104	53)
(105	8)	(106	5)	(107	5)	(109	7)	(110	9)
(111	24)	(112	25)	(113	199)	(114	28)	(115	176)
(116	40)	(117	303)	(118	22)	(119	49)	(120	15)
(121	5)	(122	4)	(123	8)	(124	50)	(125	21)
(126	68)	(127	27)	(128	189)	(129	33)	(130	157)
(131	37)	(132	342)	(133	32)	(134	25)	(135	8)
(136	7)	(137	24)	(138	57)	(139	68)	(140	31)
(141	118)	(142	24)	(143	124)	(144	28)	(145	133)
(146	17)	(147	67)	(148	13)	(149	10)	(150	7)
(151	8)	(152	39)	(153	36)	(154	74)	(155	35)
(156	130)	(157	28)	(158	118)	(159	20)	(160	77)
(161	8)	(162	40)	(163	10)	(164	16)	(165	18)
(166	13)	(167	31)	(168	22)	(169	64)	(170	27)
(171	111)	(172	41)	(173	98)	(174	15)	(175	48)
(176	8)	(177	22)	(178	17)	(179	6)	(180	11)
(181	10)	(182	25)	(183	16)	(184	55)	(185	25)
(186	90)	(187	25)	(188	63)	(189	7)	(190	29)
(191	6)	(192	12)	(193	11)	(194	3)	(195	9)
(196	7)	(197	22)	(198	14)	(199	55)	(200	26)
(201	104)	(202	23)	(203	80)	(204	15)	(205	31)
(206	5)	(207	6)	(208	7)	(209	3)	(210	5)
(211	8)	(212	17)	(213	16)	(214	42)	(215	15)
(216	48)	(217	14)	(218	37)	(219	8)	(220	20)
(221	9)	(222	3)	(226	6)	(227	14)	(228	13)
(229	41)	(230	18)	(231	55)	(232	7)	(233	18)
(234	3)	(235	10)	(238	3)	(239	4)	(240	6)
(241	6)	(242	14)	(243	15)	(244	55)	(245	13)
(246	47)	(247	6)	(248	9)	(249	3)	(254	4)
(255	5)	(256	5)	(257	15)	(258	20)	(259	79)
(260	12)	(261	24)	(262	6)	(263	5)	(264	3)
(266	4)	(270	4)	(272	10)	(273	8)	(274	35)
(275	5)	(276	21)	(277	5)	(278	3)	(285	5)
(286	5)	(287	10)	(288	6)	(289	17)	(290	8)
(291	12)	(292	10)	(293	6)	(298	3)	(300	4)
(301	6)	(302	12)	(303	7)	(304	11)	(305	5)
(306	6)	(307	5)	(314	3)	(315	3)	(316	5)
(317	8)	(318	6)	(319	10)	(320	3)	(321	6)
(327	3)	(328	3)	(330	3)	(331	4)	(332	9)
(333	4)	(334	14)	(336	3)	(338	3)	(341	3)
(344	3)	(345	3)	(346	6)	(347	11)	(348	4)
(349	7)	(350	5)	(351	4)	(352	4)	(355	3)
(362	7)	(363	3)	(364	5)	(367	3)	(370	3)
(371	4)	(374	3)	(375	4)	(376	7)	(377	7)
(379	4)	(380	4)	(386	4)	(387	4)	(388	3)
(389	3)	(391	3)	(392	3)	(396	3)	(405	3)
(406	3)	(413	3)	(414	3)	(419	7)	(420	19)
(421	53)	(422	149)	(423	29)	(429	3)	(433	3)
(436	3)	(437	5)	(441	3)	(445	4)	(455	3)
(457	3)	(461	3)	(466	3)	(471	3)	(477	3)
(486	3)	(492	4)	(498	3)	(506	3)	(510	8)
(511	17)	(512	37)	(513	20)	(514	6)	(516	3)
(518	3)	(519	5)	(525	4)	(526	10)	(527	16)
(528	36)	(529	16)	(530	4)	(532	3)	(535	3)
(543	4)	(549	3)	(563	3)
NAME: 13C_3079.3_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 308001-11-1
RI: 3079
RT: 18.190
NUM PEAKS: 175
(70	12)	(71	14)	(72	40)	(73	1000)	(74	96)
(75	112)	(76	8)	(77	12)	(83	5)	(84	8)
(85	10)	(86	23)	(87	11)	(88	6)	(89	7)
(90	4)	(91	4)	(96	5)	(97	3)	(98	7)
(99	6)	(100	11)	(101	10)	(102	22)	(103	28)
(104	9)	(105	7)	(107	3)	(111	6)	(112	25)
(113	6)	(114	5)	(115	13)	(116	15)	(117	15)
(118	12)	(119	13)	(121	5)	(123	3)	(124	7)
(125	3)	(126	4)	(129	10)	(130	6)	(131	24)
(132	63)	(133	82)	(134	13)	(135	21)	(136	3)
(137	10)	(138	4)	(139	15)	(140	71)	(141	66)
(142	3)	(143	3)	(144	24)	(145	15)	(146	28)
(147	154)	(148	26)	(149	21)	(150	3)	(151	8)
(152	4)	(153	6)	(154	9)	(155	7)	(158	11)
(159	4)	(160	5)	(161	6)	(162	3)	(165	3)
(167	7)	(168	6)	(169	12)	(170	34)	(172	4)
(173	21)	(174	418)	(175	42)	(176	41)	(177	4)
(179	3)	(180	3)	(181	18)	(182	7)	(183	10)
(184	3)	(189	6)	(190	3)	(191	10)	(192	3)
(193	10)	(194	4)	(195	18)	(196	9)	(197	22)
(198	5)	(199	4)	(205	3)	(206	3)	(207	14)
(208	4)	(209	5)	(210	8)	(211	114)	(212	32)
(213	36)	(214	5)	(218	12)	(219	5)	(220	16)
(222	3)	(223	4)	(224	9)	(225	20)	(226	7)
(227	25)	(228	6)	(229	3)	(233	7)	(234	123)
(235	22)	(236	10)	(240	6)	(241	17)	(242	9)
(243	11)	(247	13)	(248	43)	(249	10)	(250	4)
(255	7)	(256	7)	(257	15)	(258	3)	(262	9)
(263	65)	(264	16)	(265	6)	(269	5)	(270	7)
(271	7)	(272	19)	(273	3)	(283	4)	(284	3)
(285	8)	(286	3)	(298	8)	(299	76)	(300	24)
(301	12)	(302	3)	(312	4)	(313	8)	(314	25)
(315	214)	(316	66)	(317	30)	(318	6)	(329	3)
(373	3)	(374	8)	(385	3)	(386	19)	(387	11)
(388	6)	(389	3)	(403	5)	(404	15)	(405	3)
NAME: 13C_2679.5_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 268001-11-1
RI: 2680
RT: 16.316
NUM PEAKS: 157
(70	8)	(71	9)	(72	23)	(73	1000)	(74	91)
(75	106)	(76	7)	(77	14)	(83	3)	(84	4)
(85	8)	(86	11)	(87	9)	(88	3)	(89	10)
(90	6)	(91	4)	(98	10)	(99	3)	(100	3)
(101	6)	(102	9)	(103	24)	(104	30)	(105	9)
(106	3)	(107	4)	(113	5)	(114	4)	(115	21)
(116	9)	(117	7)	(118	7)	(119	18)	(121	5)
(129	5)	(130	5)	(131	17)	(132	72)	(133	69)
(134	13)	(135	19)	(136	3)	(137	9)	(139	4)
(140	4)	(141	23)	(144	16)	(145	9)	(146	21)
(147	156)	(148	27)	(149	23)	(150	4)	(151	9)
(158	3)	(159	4)	(160	12)	(161	14)	(162	3)
(163	3)	(165	3)	(174	9)	(175	3)	(176	3)
(177	3)	(178	9)	(179	4)	(181	11)	(182	3)
(183	4)	(188	4)	(189	11)	(190	3)	(191	12)
(192	16)	(193	13)	(194	3)	(195	12)	(196	3)
(197	4)	(202	4)	(203	4)	(205	7)	(206	28)
(207	27)	(208	6)	(209	5)	(210	5)	(211	72)
(212	12)	(213	7)	(217	3)	(218	43)	(219	15)
(220	33)	(225	32)	(226	9)	(227	23)	(228	4)
(233	9)	(234	64)	(235	14)	(236	6)	(242	5)
(243	6)	(248	3)	(255	3)	(256	4)	(260	3)
(262	8)	(263	3)	(269	3)	(276	5)	(277	12)
(278	3)	(283	6)	(284	4)	(285	12)	(286	4)
(298	16)	(299	133)	(300	42)	(301	20)	(302	5)
(313	5)	(314	19)	(315	147)	(316	45)	(317	22)
(318	4)	(328	4)	(329	20)	(330	6)	(331	4)
(343	3)	(344	5)	(351	3)	(358	6)	(359	11)
(360	4)	(372	3)	(373	5)	(374	3)	(375	5)
(386	5)	(387	17)	(388	8)	(389	5)	(429	3)
(445	3)	(446	10)	(447	20)	(448	9)	(449	5)
(450	3)	(518	3)
NAME: 13C_1924.2_1313EC07_Mannitol (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 193002-11-1
RI: 1924
RT: 12.015
NUM PEAKS: 125
(72	11)	(73	1000)	(74	89)	(75	7)	(87	26)
(89	67)	(90	32)	(91	3)	(100	6)	(101	27)
(102	14)	(103	27)	(104	265)	(105	45)	(106	12)
(114	2)	(115	4)	(116	8)	(117	8)	(118	8)
(119	121)	(120	13)	(121	4)	(128	1)	(129	3)
(130	6)	(131	42)	(132	221)	(133	87)	(134	55)
(135	9)	(136	1)	(144	1)	(145	4)	(146	17)
(147	472)	(148	66)	(149	39)	(150	3)	(156	2)
(158	2)	(160	6)	(161	150)	(162	162)	(163	41)
(164	12)	(173	4)	(174	9)	(175	2)	(176	6)
(177	12)	(178	8)	(179	1)	(184	1)	(189	1)
(190	9)	(191	50)	(193	2)	(198	2)	(202	2)
(204	5)	(205	3)	(206	8)	(207	234)	(208	46)
(209	21)	(210	1)	(219	10)	(220	95)	(221	22)
(222	10)	(232	2)	(233	44)	(234	10)	(235	41)
(236	11)	(237	17)	(238	3)	(239	1)	(246	4)
(247	2)	(248	7)	(249	6)	(250	4)	(251	3)
(252	1)	(264	3)	(265	2)	(266	2)	(274	8)
(275	3)	(276	1)	(278	9)	(279	14)	(280	6)
(281	1)	(285	1)	(291	1)	(294	14)	(295	6)
(296	2)	(306	2)	(307	2)	(308	2)	(309	5)
(310	5)	(311	4)	(312	1)	(321	1)	(322	16)
(323	206)	(324	72)	(325	33)	(326	6)	(340	2)
(352	2)	(353	1)	(364	1)	(369	1)	(380	1)
(381	4)	(382	2)	(383	1)	(454	1)	(470	1)
NAME: 13C_1546.0_1313EC07—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 154001-11-1
RI: 1546
RT: 9.114
NUM PEAKS: 256
(70	14)	(72	42)	(73	1000)	(74	277)	(90	19)
(103	90)	(104	108)	(112	4)	(116	94)	(119	112)
(132	128)	(133	66)	(134	13)	(146	29)	(147	500)
(148	81)	(182	1)	(195	2)	(196	1)	(197	1)
(198	2)	(206	20)	(207	40)	(209	7)	(210	1)
(211	2)	(212	1)	(213	2)	(214	2)	(219	29)
(220	67)	(221	37)	(222	87)	(223	19)	(224	8)
(225	1)	(228	1)	(238	1)	(239	8)	(240	2)
(241	2)	(244	2)	(245	3)	(246	5)	(250	7)
(251	4)	(254	1)	(255	1)	(256	1)	(257	1)
(258	1)	(259	2)	(260	6)	(268	1)	(276	1)
(292	2)	(293	7)	(294	93)	(295	28)	(296	14)
(297	4)	(308	2)	(309	1)	(310	3)	(311	1)
(312	1)	(314	1)	(318	1)	(319	1)	(320	1)
(322	2)	(323	8)	(324	4)	(325	4)	(326	2)
(327	2)	(328	1)	(329	1)	(330	1)	(331	1)
(332	1)	(333	1)	(334	2)	(335	1)	(336	2)
(337	2)	(338	2)	(339	2)	(340	2)	(341	2)
(342	2)	(343	2)	(344	2)	(345	2)	(346	2)
(347	2)	(348	2)	(349	2)	(350	1)	(351	1)
(352	2)	(353	3)	(354	1)	(355	2)	(356	2)
(357	1)	(358	1)	(359	1)	(360	1)	(361	1)
(362	1)	(363	1)	(364	1)	(365	1)	(366	1)
(367	1)	(368	1)	(369	1)	(370	1)	(375	1)
(380	1)	(381	1)	(382	3)	(383	2)	(384	1)
(385	1)	(387	1)	(398	1)	(406	1)	(407	1)
(412	2)	(413	5)	(414	3)	(415	2)	(416	1)
(418	1)	(419	1)	(420	1)	(421	1)	(422	1)
(423	1)	(424	1)	(425	1)	(426	1)	(427	1)
(428	1)	(429	1)	(430	1)	(431	1)	(432	1)
(433	1)	(434	1)	(435	1)	(436	1)	(438	2)
(439	1)	(440	2)	(441	1)	(442	1)	(443	1)
(444	1)	(445	1)	(446	1)	(448	1)	(449	1)
(450	1)	(451	1)	(452	1)	(453	2)	(454	1)
(455	2)	(456	1)	(457	1)	(458	1)	(460	1)
(461	1)	(463	1)	(464	1)	(466	1)	(467	1)
(468	1)	(469	1)	(470	1)	(471	1)	(472	1)
(474	1)	(475	1)	(477	1)	(478	1)	(480	1)
(481	1)	(485	1)	(486	1)	(490	1)	(491	1)
(492	1)	(495	1)	(501	1)	(504	1)	(505	1)
(509	1)	(512	1)	(515	1)	(516	1)	(519	2)
(520	1)	(522	1)	(523	1)	(524	2)	(525	2)
(526	1)	(528	1)	(529	1)	(530	1)	(531	1)
(532	1)	(533	1)	(534	1)	(535	1)	(536	1)
(537	1)	(538	1)	(539	1)	(540	1)	(541	1)
(542	1)	(543	1)	(544	1)	(545	1)	(546	1)
(547	1)	(548	1)	(549	1)	(550	1)	(551	1)
(552	1)	(554	1)	(555	1)	(556	1)	(557	1)
(558	1)	(559	1)	(560	1)	(561	1)	(563	1)
(564	1)	(566	1)	(567	1)	(568	1)	(570	1)
(571	1)	(572	1)	(573	1)	(574	1)	(584	1)
(586	1)
NAME: 13C_1281.6_1313EC07_Ethanolamine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer |RI: 1282 |RI: 1282
CASNO: 128002-11-1
RI: 1282
RT: 6.144
SOURCE: C: \KOPKA\AMDIS32\LIB\File2.msp
NUM PEAKS: 147
(79	93)	(87	108)	(94	16)	(100	30)	(101	24)
(112	6)	(113	33)	(124	14)	(126	7)	(138	42)
(144	15)	(157	11)	(160	5)	(161	5)	(172	6)
(174	36)	(175	1000)	(176	177)	(180	30)	(183	4)
(190	1)	(198	5)	(202	3)	(203	11)	(204	29)
(212	6)	(217	9)	(222	2)	(231	9)	(233	4)
(242	15)	(244	26)	(245	13)	(252	15)	(260	6)
(262	26)	(263	15)	(264	19)	(276	8)	(277	4)
(279	20)	(281	42)	(282	13)	(284	28)	(287	5)
(291	12)	(296	10)	(298	27)	(306	24)	(307	6)
(309	3)	(313	30)	(322	15)	(324	2)	(328	22)
(333	6)	(335	40)	(336	41)	(343	16)	(344	5)
(346	1)	(347	13)	(349	17)	(354	27)	(355	18)
(360	19)	(361	34)	(362	15)	(363	10)	(364	9)
(368	1)	(369	26)	(372	13)	(374	20)	(376	41)
(388	14)	(393	16)	(398	11)	(399	15)	(401	3)
(402	7)	(405	16)	(406	6)	(408	9)	(409	17)
(410	61)	(414	12)	(415	2)	(416	40)	(421	6)
(422	12)	(426	9)	(427	6)	(434	11)	(438	27)
(441	11)	(444	7)	(448	9)	(452	1)	(453	5)
(455	10)	(459	33)	(460	21)	(463	10)	(467	30)
(470	2)	(471	40)	(472	3)	(473	7)	(480	32)
(484	19)	(485	6)	(489	32)	(490	22)	(491	23)
(493	15)	(494	42)	(498	29)	(505	3)	(513	21)
(514	32)	(517	28)	(520	27)	(522	10)	(525	1)
(529	31)	(534	6)	(541	22)	(542	8)	(554	5)
(557	3)	(558	13)	(559	5)	(561	11)	(572	3)
(573	9)	(577	29)	(579	12)	(582	4)	(583	21)
(587	4)	(588	5)	(592	14)	(593	6)	(595	12)
(598	3)	(599	12)
NAME: 13C_1283.2_1313EC11_Urea (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 127002-11-1
RI: 1283
RT: 6.186
NUM PEAKS: 410
(70	54)	(71	41)	(72	86)	(73	263)	(74	200)
(75	57)	(76	9)	(77	9)	(78	36)	(79	62)
(80	10)	(82	5)	(83	4)	(84	5)	(85	14)
(86	27)	(87	54)	(90	9)	(92	6)	(93	9)
(94	8)	(95	6)	(97	7)	(98	4)	(99	26)
(100	103)	(101	95)	(102	33)	(103	25)	(105	6)
(107	7)	(108	7)	(109	5)	(111	5)	(112	9)
(113	12)	(114	12)	(115	29)	(116	41)	(117	17)
(121	5)	(122	6)	(123	12)	(125	14)	(126	13)
(127	5)	(128	9)	(129	9)	(130	71)	(131	76)
(132	88)	(133	25)	(137	7)	(138	5)	(139	5)
(140	7)	(141	5)	(142	5)	(143	8)	(144	8)
(146	62)	(147	1000)	(148	210)	(149	90)	(150	14)
(151	5)	(152	7)	(153	7)	(154	6)	(155	6)
(156	7)	(157	8)	(158	11)	(159	7)	(160	10)
(163	9)	(164	8)	(167	6)	(168	7)	(169	4)
(170	6)	(171	38)	(172	101)	(173	33)	(174	45)
(177	8)	(178	8)	(179	5)	(180	5)	(182	5)
(183	3)	(184	5)	(185	7)	(186	5)	(187	8)
(188	6)	(189	98)	(190	259)	(191	51)	(192	27)
(193	7)	(194	6)	(195	5)	(196	6)	(197	4)
(198	7)	(200	4)	(203	3)	(204	12)	(205	17)
(206	10)	(207	8)	(208	5)	(209	4)	(212	5)
(213	6)	(214	5)	(215	5)	(216	5)	(217	6)
(218	5)	(220	5)	(222	10)	(223	5)	(224	5)
(225	5)	(226	8)	(227	4)	(229	6)	(230	8)
(231	7)	(232	5)	(233	5)	(234	5)	(235	6)
(236	7)	(238	4)	(239	8)	(240	7)	(242	3)
(243	5)	(244	6)	(245	5)	(247	3)	(248	5)
(249	4)	(250	2)	(251	5)	(252	6)	(254	4)
(256	3)	(257	6)	(258	5)	(259	5)	(260	4)
(261	3)	(263	5)	(264	5)	(265	6)	(266	4)
(267	6)	(268	7)	(269	8)	(270	7)	(271	10)
(272	6)	(273	6)	(275	16)	(276	8)	(277	8)
(278	8)	(279	8)	(280	7)	(281	6)	(283	5)
(284	5)	(287	8)	(288	8)	(289	11)	(290	7)
(292	4)	(293	10)	(294	6)	(295	5)	(296	4)
(297	6)	(298	4)	(300	4)	(301	3)	(302	4)
(303	6)	(304	3)	(306	3)	(307	2)	(308	4)
(309	5)	(310	4)	(312	6)	(314	6)	(315	5)
(316	7)	(317	7)	(318	5)	(319	6)	(320	5)
(322	3)	(323	6)	(326	7)	(327	5)	(328	8)
(329	6)	(330	6)	(331	3)	(332	6)	(333	7)
(334	5)	(335	4)	(336	5)	(337	5)	(339	5)
(340	5)	(341	2)	(342	5)	(343	7)	(344	4)
(345	4)	(346	5)	(347	9)	(348	6)	(349	4)
(351	6)	(352	6)	(353	5)	(354	7)	(355	8)
(357	6)	(358	7)	(359	8)	(360	11)	(361	9)
(362	8)	(363	5)	(364	13)	(365	6)	(366	6)
(367	8)	(368	5)	(369	7)	(371	9)	(373	5)
(374	3)	(375	7)	(376	7)	(377	6)	(378	8)
(379	13)	(380	5)	(381	5)	(383	9)	(389	11)
(391	5)	(392	5)	(393	6)	(394	4)	(395	7)
(397	5)	(398	5)	(400	6)	(401	5)	(402	6)
(403	5)	(404	5)	(405	6)	(406	4)	(407	3)
(408	5)	(409	4)	(410	6)	(411	9)	(412	5)
(415	6)	(416	5)	(417	6)	(419	6)	(420	4)
(421	6)	(422	4)	(423	3)	(424	3)	(426	4)
(427	6)	(430	4)	(431	3)	(432	5)	(433	6)
(434	5)	(435	6)	(437	5)	(438	3)	(440	6)
(441	5)	(442	4)	(444	4)	(445	5)	(446	5)
(447	5)	(448	7)	(449	4)	(450	6)	(451	5)
(454	5)	(455	4)	(457	4)	(458	6)	(459	5)
(460	6)	(461	5)	(462	6)	(463	9)	(464	5)
(466	3)	(467	5)	(468	3)	(469	3)	(470	8)
(471	8)	(472	8)	(473	7)	(475	2)	(476	6)
(477	7)	(479	6)	(480	5)	(482	7)	(484	7)
(486	5)	(487	17)	(489	7)	(490	5)	(491	6)
(492	5)	(493	5)	(495	3)	(498	8)	(499	7)
(500	6)	(501	4)	(502	5)	(503	6)	(504	5)
(505	6)	(506	6)	(507	7)	(508	4)	(510	5)
(511	3)	(512	2)	(513	6)	(514	5)	(515	6)
(516	5)	(517	5)	(518	6)	(519	8)	(522	6)
(523	5)	(524	5)	(525	6)	(528	3)	(529	5)
(530	5)	(531	4)	(532	6)	(533	6)	(534	7)
(536	3)	(537	6)	(539	4)	(540	7)	(541	7)
(542	4)	(544	6)	(545	6)	(546	3)	(547	5)
(548	7)	(551	3)	(552	5)	(553	3)	(554	4)
(555	7)	(556	4)	(561	5)	(562	3)	(563	6)
(564	4)	(566	6)	(567	5)	(568	4)	(569	4)
(572	5)	(574	2)	(575	5)	(577	3)	(579	3)
(582	2)	(588	3)	(589	2)	(590	3)	(591	3)
NAME: 13C_2223.0_1313EC16_Tryptophan (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 223001-11-1
RI: 2223
RT: 13.883
NUM PEAKS: 161
(72	59)	(73	320)	(74	110)	(75	153)	(76	19)
(80	12)	(87	41)	(88	38)	(89	48)	(95	15)
(101	36)	(102	56)	(110	28)	(116	8)	(120	9)
(124	8)	(130	8)	(136	10)	(137	23)	(138	38)
(139	22)	(141	18)	(143	10)	(151	7)	(153	12)
(157	7)	(162	12)	(167	7)	(170	4)	(173	7)
(174	5)	(175	11)	(177	8)	(179	15)	(195	6)
(196	7)	(197	8)	(200	4)	(203	14)	(204	11)
(209	27)	(210	108)	(211	1000)	(212	79)	(213	28)
(216	7)	(217	7)	(219	6)	(229	5)	(231	4)
(232	5)	(237	11)	(240	8)	(247	4)	(249	5)
(251	6)	(258	7)	(259	4)	(263	5)	(270	5)
(274	5)	(276	3)	(280	6)	(281	5)	(290	4)
(291	6)	(292	5)	(294	3)	(295	4)	(307	3)
(313	5)	(314	7)	(316	5)	(317	5)	(329	2)
(330	4)	(334	4)	(335	4)	(351	5)	(352	2)
(353	4)	(355	7)	(373	4)	(378	3)	(379	4)
(384	3)	(386	4)	(388	3)	(391	3)	(396	4)
(397	4)	(405	3)	(407	6)	(408	6)	(410	4)
(413	5)	(417	6)	(418	5)	(422	9)	(424	4)
(425	2)	(426	6)	(427	2)	(431	3)	(433	4)
(438	3)	(441	4)	(442	4)	(445	3)	(446	5)
(447	5)	(448	3)	(455	4)	(462	4)	(465	4)
(467	1)	(471	6)	(475	4)	(477	5)	(479	2)
(481	3)	(482	5)	(486	4)	(488	5)	(489	5)
(493	3)	(496	7)	(497	4)	(498	3)	(499	4)
(500	3)	(502	3)	(509	3)	(513	3)	(516	4)
(517	2)	(518	2)	(520	4)	(523	4)	(527	2)
(532	4)	(536	4)	(537	2)	(538	4)	(541	4)
(542	3)	(543	6)	(546	3)	(547	3)	(550	2)
(552	4)	(555	3)	(558	2)	(564	3)	(566	3)
(567	4)	(571	2)	(573	2)	(574	2)	(591	2)
(595	2)
NAME: 13C_2767.9_1313EC16—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 277004-11-1
RI: 2767
RT: 16.765
NUM PEAKS: 93
(70	41)	(72	34)	(73	1000)	(74	107)	(76	39)
(78	24)	(82	14)	(83	31)	(84	35)	(91	22)
(92	19)	(93	18)	(97	17)	(98	22)	(99	25)
(100	21)	(102	40)	(103	55)	(105	32)	(106	48)
(107	56)	(111	34)	(112	80)	(113	31)	(117	32)
(118	68)	(124	32)	(126	12)	(127	18)	(129	47)
(131	35)	(138	16)	(139	31)	(140	162)	(141	348)
(142	16)	(145	24)	(146	55)	(151	18)	(152	13)
(153	15)	(154	42)	(155	21)	(167	11)	(168	21)
(169	148)	(170	718)	(171	19)	(173	18)	(174	266)
(176	24)	(178	130)	(179	769)	(180	79)	(181	67)
(183	20)	(193	399)	(194	30)	(195	33)	(196	13)
(197	33)	(198	18)	(206	179)	(207	48)	(211	32)
(212	26)	(213	52)	(214	15)	(215	10)	(216	12)
(223	15)	(224	17)	(241	23)	(243	12)	(249	26)
(254	10)	(270	18)	(271	20)	(272	22)	(273	35)
(274	12)	(282	12)	(283	12)	(347	10)	(348	12)
(385	11)	(404	17)	(405	10)	(429	8)	(436	11)
(437	18)	(494	10)	(523	15)
NAME: 13C_1915.4_2119DC05_Lysine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 192003-11-1
RI: 1915
RT: 28.691
NUM PEAKS: 222
(40	3)	(41	58)	(42	5)	(43	19)	(44	18)
(45	84)	(46	5)	(47	6)	(50	2)	(51	8)
(52	5)	(53	14)	(54	2)	(55	59)	(56	10)
(57	104)	(58	19)	(59	126)	(60	15)	(61	8)
(62	1)	(63	4)	(64	3)	(65	13)	(66	5)
(67	20)	(68	2)	(69	8)	(70	3)	(72	25)
(73	1000)	(74	116)	(75	82)	(76	7)	(77	23)
(78	6)	(79	20)	(80	3)	(81	9)	(82	3)
(83	6)	(86	12)	(87	139)	(88	21)	(89	85)
(90	5)	(91	34)	(92	4)	(93	8)	(94	2)
(95	10)	(96	4)	(97	5)	(98	2)	(100	20)
(101	91)	(102	73)	(103	58)	(105	15)	(106	3)
(107	11)	(108	2)	(109	18)	(110	4)	(111	6)
(112	1)	(114	7)	(115	55)	(116	29)	(117	127)
(118	23)	(120	3)	(121	10)	(122	2)	(123	8)
(124	5)	(126	1)	(127	3)	(128	16)	(129	37)
(130	64)	(131	270)	(132	51)	(133	59)	(134	8)
(135	19)	(136	5)	(137	8)	(138	2)	(139	2)
(140	1)	(141	4)	(142	4)	(143	11)	(144	11)
(145	58)	(146	65)	(147	126)	(148	29)	(149	21)
(150	7)	(151	5)	(152	3)	(153	7)	(154	8)
(155	2)	(156	14)	(157	8)	(158	7)	(159	68)
(160	59)	(161	691)	(162	55)	(163	36)	(164	5)
(165	5)	(166	1)	(167	1)	(170	1)	(171	3)
(172	11)	(173	24)	(175	666)	(176	117)	(177	85)
(178	13)	(179	6)	(180	1)	(185	2)	(186	3)
(187	8)	(188	6)	(189	58)	(190	23)	(191	16)
(192	26)	(193	5)	(194	3)	(199	1)	(200	2)
(201	7)	(202	5)	(203	66)	(204	22)	(205	98)
(206	21)	(213	1)	(215	2)	(217	53)	(218	39)
(219	18)	(220	66)	(221	17)	(222	8)	(223	1)
(228	1)	(229	1)	(230	3)	(231	3)	(232	21)
(233	66)	(234	124)	(235	50)	(236	15)	(237	2)
(238	1)	(243	1)	(244	1)	(245	3)	(246	5)
(247	4)	(249	4)	(250	1)	(251	1)	(257	1)
(260	1)	(261	16)	(262	5)	(263	2)	(264	4)
(265	2)	(271	1)	(276	3)	(277	3)	(278	8)
(279	7)	(280	2)	(291	1)	(292	1)	(299	9)
(300	2)	(301	1)	(305	1)	(306	1)	(307	2)
(308	2)	(309	1)	(317	3)	(318	1)	(319	1)
(320	1)	(321	6)	(322	174)	(323	39)	(324	21)
(325	4)	(326	1)	(333	1)	(334	1)	(335	17)
(336	7)	(337	3)	(396	3)	(397	1)	(425	4)
(426	1)	(427	1)	(439	1)	(440	19)	(441	7)
(442	4)	(443	1)
NAME: 13C_1920.1_2119DC05—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 192007-11-1
RI: 1920
RT: 28.753
NUM PEAKS: 81
(43	35)	(44	17)	(45	80)	(47	12)	(58	64)
(71	61)	(72	24)	(73	1000)	(74	88)	(75	149)
(76	8)	(84	12)	(85	35)	(86	15)	(113	7)
(118	24)	(131	28)	(132	22)	(133	36)	(140	3)
(147	445)	(148	62)	(149	62)	(160	17)	(169	6)
(174	17)	(203	35)	(204	5)	(206	14)	(221	34)
(223	5)	(229	3)	(231	6)	(247	3)	(248	153)
(249	33)	(250	18)	(259	2)	(263	3)	(264	12)
(277	20)	(278	7)	(279	5)	(290	2)	(291	4)
(292	8)	(293	303)	(294	56)	(295	29)	(296	4)
(297	2)	(305	3)	(306	12)	(307	13)	(308	11)
(309	4)	(311	4)	(319	32)	(320	12)	(321	8)
(324	6)	(338	12)	(339	3)	(352	12)	(353	6)
(354	3)	(366	4)	(367	68)	(368	20)	(369	7)
(370	3)	(378	2)	(383	32)	(384	8)	(385	4)
(396	22)	(397	5)	(468	3)	(486	27)	(487	8)
(488	5)
NAME: 13C_1858.1_2119DC05_Lysine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer |RI: 1858 |RI: 1858
CASNO: 186002-11-1
RI: 1858
RT: 27.441
SOURCE: C: \KOPKA\AMDIS32\LIB\File2.msp
NUM PEAKS: 119
(44	26)	(45	125)	(46	12)	(47	13)	(48	1)
(50	1)	(51	1)	(52	2)	(58	15)	(59	185)
(60	20)	(61	11)	(62	1)	(70	3)	(72	19)
(73	789)	(74	139)	(76	11)	(78	1)	(85	4)
(86	13)	(87	199)	(88	34)	(89	233)	(90	7)
(91	2)	(92	1)	(100	27)	(101	85)	(102	28)
(103	33)	(104	19)	(106	1)	(110	1)	(113	4)
(114	6)	(115	21)	(116	16)	(118	15)	(119	8)
(120	2)	(128	2)	(130	47)	(131	76)	(133	25)
(134	5)	(135	2)	(142	1)	(144	4)	(146	49)
(147	72)	(148	26)	(149	9)	(150	2)	(156	3)
(157	1)	(158	2)	(159	13)	(160	18)	(161	210)
(162	25)	(163	11)	(164	2)	(172	6)	(173	28)
(174	66)	(175	1000)	(176	170)	(177	80)	(178	9)
(179	2)	(188	3)	(189	10)	(190	12)	(192	9)
(193	2)	(200	3)	(202	1)	(203	14)	(204	5)
(205	13)	(206	176)	(207	20)	(208	8)	(217	1)
(218	2)	(219	2)	(220	9)	(230	1)	(232	1)
(233	2)	(234	4)	(235	30)	(236	8)	(237	3)
(238	1)	(245	6)	(246	2)	(247	2)	(248	3)
(249	2)	(250	1)	(261	2)	(262	1)	(263	6)
(264	47)	(265	8)	(266	4)	(278	1)	(294	1)
(295	6)	(296	1)	(297	1)	(336	1)	(353	2)
(367	1)	(368	20)	(369	5)	(370	2)
NAME: 13C_1490.2_2119DC05—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 149003-11-1
RI: 1490
RT: 20.226
NUM PEAKS: 155
(42	41)	(43	38)	(442	20)	(45	159)	(46	109)
(47	38)	(51	16)	(52	19)	(56	10)	(57	23)
(59	236)	(60	49)	(61	112)	(62	15)	(64	3)
(65	3)	(66	11)	(69	8)	(70	14)	(71	8)
(72	76)	(73	1000)	(74	208)	(75	701)	(76	80)
(77	52)	(79	27)	(80	4)	(85	8)	(86	20)
(87	35)	(88	54)	(89	68)	(90	253)	(91	31)
(92	26)	(94	9)	(99	4)	(100	14)	(101	70)
(102	28)	(104	27)	(107	5)	(113	5)	(115	13)
(116	12)	(117	25)	(118	91)	(119	64)	(122	6)
(126	7)	(129	12)	(130	16)	(132	12)	(134	36)
(135	20)	(145	14)	(146	75)	(147	952)	(148	301)
(149	96)	(150	15)	(155	3)	(158	7)	(160	4)
(161	19)	(162	116)	(163	119)	(164	154)	(165	40)
(166	17)	(174	3)	(179	14)	(180	7)	(181	5)
(183	2)	(192	191)	(193	50)	(194	21)	(195	3)
(196	5)	(200	3)	(202	3)	(204	5)	(208	40)
(209	146)	(210	26)	(211	17)	(216	2)	(220	19)
(222	5)	(224	6)	(235	21)	(237	41)	(239	3)
(241	2)	(242	3)	(252	14)	(253	67)	(254	13)
(255	8)	(256	3)	(258	2)	(260	3)	(264	3)
(271	3)	(279	3)	(280	10)	(281	135)	(282	26)
(283	16)	(284	2)	(285	2)	(287	3)	(295	3)
(297	7)	(298	30)	(299	4)	(300	9)	(303	2)
(322	4)	(327	26)	(328	7)	(329	4)	(342	2)
(345	3)	(346	2)	(349	3)	(350	2)	(354	2)
(358	3)	(407	4)	(412	3)	(413	3)	(433	2)
(445	3)	(447	5)	(449	4)	(454	3)	(459	2)
(463	2)	(474	2)	(478	3)	(491	2)	(495	2)
(503	3)	(512	2)	(533	2)	(545	2)	(553	3)
(556	2)	(562	2)	(568	3)	(570	3)	(597	3)
NAME: 13C_2816.0_2119DC05—
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 282003-11-1
RI: 2816
RT: 41.157
NUM PEAKS: 36
(46	17)	(73	1000)	(74	77)	(75	76)	(104	215)
(132	227)	(133	65)	(147	285)	(148	36)	(160	54)
(161	50)	(174	153)	(178	14)	(186	13)	(188	11)
(192	358)	(193	75)	(194	44)	(206	128)	(208	24)
(218	14)	(220	305)	(221	69)	(222	23)	(233	22)
(236	22)	(248	74)	(263	13)	(277	83)	(308	25)
(323	33)	(336	46)	(367	386)	(368	92)	(369	49)
(370	12)
NAME: 12C_1731.5_1313EC36_Ribitol (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 173001-10-1
RI: 1731
RT: 10.548
NUM PEAKS: 84
(70	4)	(71	5)	(72	21)	(73	1000)	(74	87)
(75	73)	(76	3)	(77	3)	(81	8)	(83	5)
(85	4)	(87	8)	(88	6)	(89	28)	(90	3)
(99	5)	(101	28)	(102	5)	(103	225)	(104	22)
(105	10)	(111	3)	(113	6)	(115	6)	(116	10)
(117	95)	(118	9)	(119	9)	(129	129)	(130	16)
(131	33)	(132	5)	(133	70)	(134	10)	(135	6)
(142	3)	(143	10)	(145	4)	(147	309)	(148	49)
(149	31)	(150	3)	(155	6)	(157	24)	(158	3)
(159	3)	(161	3)	(163	5)	(170	3)	(171	3)
(175	6)	(177	3)	(189	55)	(190	12)	(191	24)
(192	4)	(203	14)	(204	48)	(205	106)	(206	22)
(207	12)	(217	242)	(218	65)	(219	25)	(220	4)
(221	9)	(229	7)	(231	3)	(243	15)	(244	4)
(277	10)	(278	4)	(291	4)	(306	4)	(307	30)
(308	9)	(309	4)	(317	5)	(318	5)	(319	50)
(320	16)	(321	7)	(332	10)	(333	4)
NAME: 12C_1316.0_1313EC36_Isoleucine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 132002-10-1
RI: 1316
RT: 6.560
NUM PEAKS: 44
(70	19)	(71	7)	(72	26)	(73	895)	(82	4)
(84	12)	(85	11)	(86	48)	(89	4)	(90	8)
(96	6)	(97	4)	(98	12)	(99	7)	(100	126)
(102	39)	(103	21)	(105	3)	(112	5)	(113	4)
(126	3)	(128	27)	(129	20)	(133	34)	(134	8)
(145	3)	(147	137)	(149	16)	(156	7)	(158	1000)
(159	149)	(160	48)	(161	5)	(163	5)	(170	15)
(171	3)	(174	3)	(203	9)	(217	3)	(218	142)
(232	38)	(233	12)	(260	7)	(261	2)
NAME: 12C_1436.0_1313EC36_[619;
2-(3′,4′-Bishydroxyphenyl)-2-oxoethylamine (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 143003-10-1
RI: 1436
RT: 7.989
NUM PEAKS: 26
(73	1000)	(74	109)	(82	77)	(85	30)	(86	334)
(87	39)	(89	58)	(99	28)	(100	186)	(102	163)
(113	38)	(114	26)	(117	29)	(126	26)	(128	32)
(130	75)	(154	393)	(155	90)	(156	130)	(158	17)
(172	55)	(174	538)	(175	96)	(176	35)	(186	32)
(227	34)
NAME: 12C_1459.3_1313EC36_Homoserine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 146001-10-1
RI: 1459
RT: 8.266
NUM PEAKS: 72
(70	8)	(71	13)	(72	26)	(73	1000)	(74	95)
(75	119)	(76	11)	(77	5)	(82	6)	(83	3)
(84	15)	(85	5)	(86	10)	(87	9)	(88	4)
(98	11)	(100	107)	(101	22)	(102	45)	(103	235)
(104	23)	(105	12)	(112	8)	(113	4)	(114	14)
(115	8)	(116	7)	(117	15)	(119	7)	(127	4)
(128	397)	(129	58)	(130	63)	(131	43)	(132	25)
(133	62)	(134	10)	(135	5)	(137	3)	(143	4)
(144	6)	(145	3)	(146	19)	(156	7)	(158	9)
(160	4)	(163	4)	(172	6)	(174	10)	(175	4)
(176	4)	(178	3)	(186	4)	(188	8)	(189	4)
(191	3)	(202	32)	(203	8)	(204	6)	(214	4)
(216	11)	(217	6)	(218	503)	(219	112)	(220	42)
(221	8)	(230	17)	(231	4)	(232	8)	(292	17)
(293	6)	(320	6)
NAME: 12C_1495.6_1313EC36_[815; Ethyl-3(2H)-thiophenone]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 150003-10-1
RI: 1496
RT: 8.698
NUM PEAKS: 56
(72	18)	(73	546)	(74	61)	(75	165)	(76	13)
(77	10)	(82	5)	(84	10)	(86	11)	(87	6)
(88	3)	(96	3)	(98	18)	(100	67)	(101	12)
(102	9)	(103	16)	(104	3)	(105	3)	(112	9)
(114	16)	(115	12)	(116	8)	(117	41)	(118	5)
(119	5)	(126	5)	(128	1000)	(129	133)	(130	82)
(131	18)	(132	10)	(133	23)	(134	4)	(144	5)
(146	3)	(148	11)	(149	13)	(156	7)	(158	13)
(172	4)	(173	3)	(174	5)	(188	94)	(189	13)
(190	4)	(200	3)	(202	60)	(203	12)	(204	5)
(216	3)	(218	10)	(219	3)	(230	12)	(290	4)
(305	3)
NAME: 12C_1514.1_1313EC36_[729;
N,N-Dimethyllysine methyl ester]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 151003-10-1
RI: 1514
RT: 8.860
NUM PEAKS: 29
(72	40)	(73	1000)	(74	101)	(75	258)	(82	16)
(84	893)	(87	12)	(89	205)	(98	119)	(100	81)
(105	28)	(114	32)	(116	18)	(128	67)	(131	30)
(133	46)	(140	41)	(147	188)	(148	29)	(156	104)
(157	14)	(158	35)	(172	23)	(188	844)	(189	112)
(190	28)	(200	16)	(230	29)	(274	20)
NAME: 12C_1538.2_1313EC36_[596; N-Acetylglutamic acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 154002-10-1
RI: 1538
RT: 9.048
NUM PEAKS: 61
(72	46)	(73	454)	(74	75)	(75	623)	(76	52)
(77	33)	(83	17)	(84	1000)	(86	12)	(87	18)
(88	13)	(89	9)	(90	3)	(91	6)	(101	19)
(102	10)	(103	18)	(104	3)	(112	10)	(114	7)
(115	7)	(116	31)	(118	4)	(129	25)	(130	34)
(131	24)	(132	5)	(133	22)	(134	3)	(140	40)
(141	6)	(142	9)	(143	3)	(144	12)	(145	14)
(146	19)	(147	62)	(148	10)	(149	13)	(156	57)
(157	15)	(158	202)	(159	30)	(160	13)	(173	21)
(174	400)	(175	52)	(176	16)	(186	68)	(187	8)
(201	17)	(202	3)	(230	35)	(231	8)	(232	3)
(248	14)	(249	3)	(258	4)	(276	33)	(277	7)
(278	3)
NAME: 12C_1623.5_1313EC36_[882; Ornithine (3TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 162001-10-1
RI: 1624
RT: 9.710
NUM PEAKS: 109
(70	553)	(71	37)	(72	35)	(73	1000)	(74	231)
(75	128)	(76	13)	(77	5)	(80	4)	(82	5)
(83	4)	(84	13)	(85	10)	(86	21)	(87	12)
(88	15)	(89	26)	(90	7)	(96	7)	(97	14)
(98	20)	(99	9)	(100	96)	(101	19)	(102	115)
(103	26)	(104	11)	(105	3)	(108	3)	(110	5)
(112	6)	(113	6)	(114	24)	(115	75)	(116	19)
(117	41)	(118	7)	(119	5)	(126	9)	(127	4)
(128	65)	(129	30)	(130	32)	(131	25)	(132	29)
(133	34)	(134	7)	(135	3)	(140	9)	(141	10)
(142	661)	(143	104)	(144	92)	(145	12)	(146	22)
(147	108)	(148	34)	(149	14)	(150	3)	(152	3)
(153	16)	(154	13)	(155	4)	(157	7)	(158	7)
(159	5)	(160	4)	(162	60)	(163	11)	(164	5)
(168	3)	(169	14)	(170	8)	(171	5)	(172	9)
(173	3)	(174	7)	(186	4)	(187	4)	(188	9)
(189	5)	(190	3)	(191	4)	(200	7)	(203	3)
(204	43)	(205	9)	(206	4)	(214	4)	(215	5)
(216	33)	(217	16)	(218	22)	(219	9)	(220	3)
(227	4)	(231	7)	(232	8)	(233	3)	(241	4)
(243	31)	(244	27)	(245	8)	(258	7)	(259	12)
(260	3)	(348	27)	(349	9)	(350	4)
NAME: 12C_1640.8_1313EC36_Phenylalanine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 164001-10-1
RI: 1641
RT: 9.844
NUM PEAKS: 63
(71	5)	(72	21)	(73	1000)	(74	94)	(75	110)
(76	8)	(77	15)	(78	5)	(86	18)	(87	6)
(89	12)	(90	6)	(91	174)	(92	26)	(93	5)
(100	189)	(101	26)	(103	21)	(104	5)	(105	7)
(115	8)	(116	3)	(117	15)	(118	10)	(119	10)
(120	12)	(121	9)	(130	41)	(131	26)	(132	31)
(133	34)	(134	7)	(135	9)	(145	5)	(146	12)
(147	159)	(148	27)	(149	15)	(159	5)	(160	18)
(161	5)	(162	7)	(163	10)	(174	5)	(176	10)
(177	12)	(178	3)	(190	3)	(191	7)	(192	282)
(193	53)	(194	13)	(203	7)	(204	11)	(205	3)
(217	4)	(218	397)	(219	77)	(220	33)	(266	24)
(267	13)	(268	4)	(294	6)
NAME: 12C_1673.2_1313EC36_[NA]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 167003-10-1
RI: 1673
RT: 10.095
NUM PEAKS: 66
(70	28)	(73	1000)	(74	100)	(82	142)	(84	9)
(98	500)	(99	37)	(101	8)	(110	18)	(114	17)
(116	11)	(130	10)	(140	5)	(154	5)	(156	50)
(157	11)	(170	36)	(176	4)	(184	14)	(186	4)
(198	5)	(199	4)	(200	13)	(216	9)	(221	5)
(230	4)	(231	10)	(232	9)	(244	14)	(249	4)
(252	4)	(267	5)	(279	4)	(287	21)	(288	458)
(289	117)	(290	45)	(291	8)	(293	5)	(318	6)
(319	6)	(322	4)	(324	4)	(336	7)	(337	4)
(344	4)	(346	10)	(347	6)	(391	5)	(398	4)
(408	5)	(409	4)	(410	5)	(423	5)	(431	5)
(439	4)	(447	4)	(478	4)	(481	6)	(490	5)
(515	5)	(532	4)	(548	4)	(558	4)	(567	3)
(570	3)
NAME: 12C_1708.2_1313EC36_[499; 2-Ethyl-3-hydroxy-3-
methylvaleric acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 171003-10-1
RI: 1708
RT: 10.367
NUM PEAKS: 91
(70	22)	(71	9)	(72	25)	(73	1000)	(74	81)
(75	114)	(79	9)	(81	14)	(86	12)	(87	8)
(89	87)	(100	46)	(105	5)	(112	7)	(114	16)
(116	19)	(117	15)	(127	24)	(128	52)	(129	21)
(132	16)	(133	28)	(134	6)	(135	3)	(142	28)
(143	8)	(144	24)	(145	32)	(146	9)	(147	91)
(148	13)	(149	6)	(155	61)	(158	11)	(159	5)
(161	10)	(171	62)	(172	19)	(174	22)	(175	4)
(176	5)	(182	5)	(183	5)	(185	9)	(187	6)
(188	11)	(202	8)	(211	8)	(218	16)	(219	17)
(228	6)	(229	9)	(232	13)	(242	3)	(243	5)
(244	24)	(245	12)	(246	4)	(272	31)	(275	102)
(276	28)	(277	12)	(287	5)	(288	6)	(296	9)
(297	6)	(298	7)	(337	4)	(338	4)	(348	6)
(350	6)	(358	3)	(399	4)	(411	4)	(415	5)
(421	4)	(422	4)	(431	4)	(458	6)	(459	4)
(462	4)	(470	3)	(479	4)	(483	5)	(513	5)
(515	5)	(543	5)	(548	7)	(557	5)	(558	4)
(588	4)
NAME: 12C_1720.9_1313EC36_[NA]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 172005-10-1
RI: 1721
RT: 10.465
NUM PEAKS: 56
(70	46)	(72	90)	(73	789)	(74	188)	(75	1000)
(76	84)	(77	54)	(81	16)	(83	199)	(86	17)
(87	41)	(90	180)	(94	9)	(112	17)	(113	31)
(115	83)	(116	152)	(119	8)	(126	11)	(131	167)
(132	24)	(139	70)	(140	53)	(141	14)	(142	24)
(145	42)	(146	18)	(149	13)	(155	266)	(156	429)
(157	135)	(158	132)	(159	23)	(160	40)	(162	9)
(171	8)	(172	31)	(173	617)	(174	88)	(175	39)
(185	10)	(186	22)	(187	13)	(199	8)	(202	14)
(223	8)	(229	74)	(236	10)	(254	8)	(255	13)
(261	10)	(262	8)	(268	8)	(275	23)	(276	13)
(285	7)
NAME: 12C_1747.3_1313EC36_[612; 4-Aminobutyric acid (2TBS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 175003-10-1
RI: 1747
RT: 10.670
NUM PEAKS: 19
(73	1000)	(74	93)	(75	182)	(78	34)	(84	207)
(100	39)	(112	314)	(115	34)	(129	51)	(131	27)
(133	53)	(147	369)	(148	60)	(149	43)	(156	48)
(184	29)	(194	48)	(274	267)	(275	59)
NAME: 12C_1784.4_1313EC36_Glutamine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 178001-10-1
RI: 1785
RT: 10.958
NUM PEAKS: 107
(70	19)	(71	11)	(72	44)	(73	1000)	(74	138)
(75	301)	(76	23)	(77	12)	(81	5)	(82	6)
(83	35)	(84	26)	(85	12)	(86	14)	(87	8)
(88	4)	(89	6)	(90	5)	(94	3)	(96	3)
(97	3)	(98	11)	(99	7)	(100	63)	(101	14)
(102	11)	(105	3)	(110	3)	(112	17)	(113	11)
(114	44)	(115	41)	(116	37)	(117	16)	(118	4)
(119	5)	(126	13)	(127	4)	(128	77)	(129	23)
(130	26)	(131	72)	(132	26)	(133	52)	(134	9)
(135	5)	(139	50)	(140	22)	(141	7)	(142	22)
(143	5)	(144	8)	(145	36)	(146	10)	(147	163)
(148	32)	(149	34)	(150	5)	(151	3)	(153	3)
(154	4)	(155	244)	(156	775)	(157	121)	(158	37)
(159	5)	(160	3)	(167	3)	(172	8)	(173	9)
(174	5)	(183	3)	(188	15)	(189	5)	(190	3)
(200	3)	(202	3)	(203	64)	(204	16)	(205	6)
(211	3)	(213	3)	(214	3)	(216	8)	(218	17)
(219	5)	(221	4)	(227	7)	(228	5)	(229	27)
(230	16)	(231	5)	(232	10)	(244	6)	(245	97)
(246	22)	(247	8)	(257	6)	(258	3)	(272	5)
(273	7)	(274	3)	(301	7)	(302	3)	(347	16)
(348	5)	(362	6)
NAME: 12C_1843.5_1313EC36_[919; D-Xylopyranose (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 184004-10-1
RI: 1844
RT: 11.416
NUM PEAKS: 29
(72	19)	(73	1000)	(74	85)	(75	114)	(76	7)
(89	12)	(101	32)	(103	63)	(117	53)	(129	54)
(131	28)	(133	58)	(134	8)	(143	20)	(147	218)
(148	33)	(149	27)	(189	35)	(191	248)	(192	42)
(193	18)	(203	9)	(204	332)	(205	69)	(206	24)
(217	125)	(218	28)	(219	13)	(305	7)
NAME: 12C_1858.1_1313EC36_Lysine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer |RI: 1858 |
RI: 1858 |RI: 1858
CASNO: 186002-10-1
RI: 1858
RT: 11.530
SOURCE: C: \KOPKA\AMDIS32\LIB\File2.msp
NUM PEAKS: 99
(70	22)	(71	11)	(72	24)	(73	1000)	(74	161)
(75	194)	(76	18)	(77	8)	(80	6)	(81	3)
(82	59)	(83	11)	(84	200)	(85	25)	(86	214)
(87	28)	(88	41)	(89	6)	(90	3)	(94	14)
(95	3)	(97	6)	(98	12)	(99	11)	(100	120)
(101	22)	(102	40)	(103	19)	(104	4)	(110	7)
(111	3)	(112	24)	(113	10)	(114	39)	(115	17)
(116	20)	(117	24)	(118	6)	(119	4)	(126	7)
(127	3)	(128	56)	(129	15)	(130	71)	(131	34)
(132	21)	(133	21)	(134	4)	(140	10)	(141	3)
(142	27)	(143	7)	(144	15)	(145	4)	(146	35)
(147	67)	(148	20)	(149	8)	(154	7)	(155	5)
(156	177)	(157	28)	(158	20)	(159	4)	(160	7)
(161	3)	(162	4)	(166	4)	(167	7)	(168	39)
(169	6)	(170	5)	(172	19)	(173	5)	(174	916)
(175	169)	(176	74)	(177	8)	(183	4)	(184	8)
(186	15)	(187	4)	(188	4)	(199	3)	(200	191)
(201	35)	(202	12)	(216	7)	(230	23)	(231	6)
(232	3)	(257	4)	(258	46)	(259	10)	(260	4)
(289	6)	(347	3)	(362	16)	(363	6)
NAME: 12C_1888.7_1313EC36_[772; D-Glucose (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 189005-10-1
RI: 1889
RT: 11.768
NUM PEAKS: 6
(169	14)	(191	549)	(192	88)	(193	40)	(204	1000)
(398	3)
NAME: 12C_1892.7_1313EC36_Tyrosine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 189006-10-1
RI: 1893
RT: 11.798
NUM PEAKS: 47
(75	399)	(76	36)	(77	44)	(78	21)	(79	15)
(80	5)	(82	63)	(87	36)	(90	52)	(91	83)
(92	10)	(93	6)	(95	8)	(107	14)	(109	5)
(118	34)	(119	58)	(120	7)	(121	8)	(123	3)
(135	43)	(136	5)	(137	5)	(146	71)	(150	8)
(151	20)	(163	41)	(164	19)	(165	34)	(166	8)
(175	12)	(176	15)	(177	16)	(178	16)	(179	1000)
(180	231)	(181	57)	(208	104)	(209	21)	(219	75)
(220	11)	(265	5)	(282	3)	(293	6)	(310	29)
(311	7)	(312	3)
NAME: 12C_1973.7_1313EC36_[945; beta-D-Glucopyranose (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 197002-10-1
RI: 1974
RT: 12.324
NUM PEAKS: 66
(73	1000)	(74	83)	(75	95)	(76	5)	(77	5)
(81	7)	(83	3)	(87	7)	(88	4)	(89	14)
(101	30)	(102	5)	(103	64)	(104	5)	(105	4)
(111	4)	(113	3)	(115	6)	(116	14)	(117	37)
(118	4)	(119	6)	(129	64)	(130	8)	(131	28)
(132	4)	(133	56)	(134	7)	(135	5)	(143	16)
(145	5)	(147	223)	(148	35)	(155	4)	(157	8)
(159	3)	(161	3)	(163	4)	(169	9)	(175	4)
(177	3)	(189	38)	(190	11)	(191	266)	(192	47)
(193	20)	(203	12)	(204	430)	(205	84)	(206	36)
(207	8)	(217	83)	(218	23)	(219	9)	(221	7)
(230	3)	(231	9)	(232	3)	(233	3)	(243	7)
(291	6)	(305	6)	(317	3)	(319	3)	(345	3)
(435	3)
NAME: 12C_1924.5_1313EC16_Histidine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 192006-10-1
RI: 1925
RT: 12.015
NUM PEAKS: 83
(70	10)	(71	5)	(72	23)	(73	1000)	(74	88)
(75	87)	(76	5)	(81	43)	(82	43)	(83	17)
(84	18)	(90	7)	(96	6)	(97	4)	(98	8)
(104	34)	(110	8)	(111	6)	(118	3)	(119	25)
(120	3)	(125	4)	(126	10)	(132	35)	(133	21)
(134	4)	(135	4)	(137	3)	(139	8)	(147	95)
(148	15)	(149	8)	(150	6)	(151	3)	(153	47)
(154	1000)	(155	214)	(161	12)	(165	3)	(166	22)
(167	8)	(180	3)	(181	3)	(182	14)	(183	5)
(184	3)	(191	9)	(192	9)	(193	3)	(203	4)
(206	11)	(207	30)	(208	7)	(209	3)	(211	3)
(218	40)	(219	8)	(220	35)	(222	3)	(225	3)
(226	14)	(227	4)	(233	3)	(235	4)	(238	36)
(239	11)	(240	4)	(253	5)	(254	171)	(255	41)
(256	16)	(257	10)	(266	8)	(310	4)	(322	3)
(323	25)	(324	7)	(325	3)	(328	5)	(336	4)
(356	13)	(357	5)	(371	5)
NAME: 12C_2091.2_1313EC11_myo-Inositol (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 209002-10-1
RI: 2091
RT: 13.074
NUM PEAKS: 112
(72	16)	(73	1000)	(74	86)	(75	67)	(76	3)
(81	9)	(83	3)	(85	3)	(87	6)	(97	3)
(99	6)	(100	3)	(103	57)	(108	3)	(111	8)
(113	6)	(115	7)	(116	7)	(117	8)	(125	3)
(127	4)	(129	76)	(130	11)	(131	32)	(133	74)
(134	11)	(135	6)	(141	4)	(142	3)	(143	23)
(144	6)	(147	319)	(148	50)	(149	20)	(154	3)
(155	4)	(156	4)	(157	7)	(159	4)	(167	3)
(169	4)	(175	13)	(177	7)	(189	15)	(190	13)
(191	103)	(192	24)	(193	10)	(195	3)	(201	4)
(203	7)	(204	43)	(205	15)	(215	4)	(216	5)
(217	168)	(218	35)	(219	17)	(230	7)	(231	5)
(242	3)	(243	7)	(244	3)	(245	3)	(254	3)
(260	3)	(265	27)	(266	9)	(267	5)	(291	15)
(292	6)	(293	6)	(304	11)	(305	98)	(306	32)
(307	18)	(308	6)	(317	8)	(318	55)	(319	25)
(320	11)	(321	4)	(331	3)	(343	3)	(344	3)
(345	3)	(353	3)	(365	3)	(367	7)	(368	5)
(369	3)	(379	3)	(391	3)	(392	3)	(393	5)
(394	3)	(398	3)	(403	3)	(408	3)	(417	3)
(421	3)	(430	3)	(431	3)	(432	10)	(433	8)
(434	6)	(435	3)	(444	3)	(454	3)	(506	3)
(507	5)	(508	3)
NAME: 12C_1293.1_1313EC75_Glycerol (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 129003-10-1
RI: 1293
RT: 6.323
NUM PEAKS: 58
(70	4)	(71	8)	(72	25)	(73	1000)	(74	91)
(75	90)	(76	5)	(85	9)	(87	13)	(88	13)
(89	47)	(90	5)	(99	6)	(101	72)	(102	11)
(103	321)	(104	33)	(105	21)	(113	7)	(116	27)
(117	321)	(118	34)	(119	33)	(120	3)	(129	66)
(130	10)	(131	58)	(132	10)	(133	231)	(134	34)
(145	3)	(147	583)	(148	92)	(149	64)	(150	8)
(159	5)	(161	3)	(163	12)	(174	4)	(175	56)
(176	11)	(177	33)	(178	7)	(189	10)	(190	3)
(191	36)	(192	7)	(203	29)	(204	43)	(205	268)
(206	56)	(207	29)	(217	17)	(218	113)	(219	25)
(220	11)	(221	5)	(293	10)
NAME: 12C_1317.6_1313EC75_Threonine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 132001-10-1
RI: 1318
RT: 6.611
NUM PEAKS: 51
(71	11)	(72	29)	(73	1000)	(74	129)	(75	300)
(76	25)	(77	17)	(81	5)	(85	8)	(86	8)
(87	49)	(88	10)	(89	7)	(91	3)	(98	9)
(100	8)	(101	31)	(102	18)	(103	12)	(104	6)
(105	5)	(112	3)	(114	19)	(115	25)	(116	18)
(117	273)	(118	31)	(119	15)	(128	3)	(129	6)
(130	206)	(131	83)	(132	59)	(133	36)	(134	8)
(135	4)	(145	3)	(146	73)	(147	172)	(148	35)
(149	15)	(150	3)	(176	3)	(177	3)	(181	4)
(203	3)	(204	8)	(219	76)	(220	20)	(221	8)
(248	8)
NAME: 12C_1318.4_1313EC75_Proline (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 132003-10-1
RI: 1318
RT: 6.620
NUM PEAKS: 32
(70	47)	(71	10)	(72	46)	(73	608)	(80	5)
(83	3)	(84	13)	(85	7)	(86	6)	(96	3)
(97	3)	(98	7)	(99	12)	(100	12)	(103	9)
(113	7)	(124	4)	(126	4)	(127	5)	(128	3)
(140	12)	(141	8)	(142	1000)	(143	137)	(144	39)
(145	3)	(147	80)	(170	10)	(175	5)	(216	44)
(217	9)	(244	5)
NAME: 12C_1338.0_1313EC75_Succinic acid (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 134001-10-1
RI: 1338
RT: 6.850
NUM PEAKS: 32
(72	29)	(73	547)	(75	415)	(79	4)	(86	13)
(87	9)	(89	10)	(101	9)	(102	4)	(113	6)
(115	12)	(116	18)	(117	14)	(129	95)	(130	4)
(131	23)	(133	46)	(143	5)	(145	5)	(147	1000)
(148	154)	(157	4)	(163	3)	(172	44)	(173	22)
(174	4)	(175	14)	(218	6)	(247	79)	(248	16)
(249	7)	(262	3)
NAME: 12C_1378.1_1313EC75_Alanine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 138002-10-1
RI: 1378
RT: 7.321
NUM PEAKS: 54
(70	24)	(71	10)	(72	28)	(73	1000)	(74	79)
(84	3)	(85	7)	(86	12)	(87	8)	(98	3)
(99	5)	(100	616)	(101	68)	(102	26)	(113	8)
(114	158)	(115	32)	(116	26)	(117	26)	(118	4)
(119	11)	(131	46)	(132	9)	(133	154)	(134	21)
(135	11)	(142	3)	(147	220)	(148	33)	(149	16)
(158	14)	(159	3)	(160	5)	(161	3)	(172	24)
(173	3)	(174	14)	(175	11)	(187	3)	(188	726)
(189	138)	(190	57)	(191	18)	(192	3)	(200	3)
(202	15)	(203	3)	(246	4)	(261	3)	(262	97)
(263	29)	(264	13)	(290	18)	(291	6)
NAME: 12C_1381.0_1313EC75_Serine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 138001-10-1
RI: 1381
RT: 7.354
NUM PEAKS: 31
(72	31)	(73	1000)	(74	96)	(86	18)	(88	19)
(102	16)	(116	71)	(118	8)	(119	8)	(135	6)
(147	138)	(148	26)	(149	19)	(160	5)	(163	7)
(174	15)	(203	11)	(204	348)	(205	68)	(206	27)
(207	4)	(216	13)	(217	6)	(218	178)	(219	36)
(220	16)	(221	5)	(278	18)	(279	7)	(306	9)
(307	4)
NAME: 12C_1410.5_1313EC75_[700; 2-methyl-1,2-propanediol
(2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 141003-10-1
RI: 1411
RT: 7.700
NUM PEAKS: 33
(73	1000)	(102	98)	(104	4)	(115	46)	(119	8)
(131	688)	(132	83)	(133	109)	(134	13)	(135	8)
(143	36)	(144	7)	(145	8)	(147	202)	(149	44)
(150	5)	(161	4)	(189	3)	(191	14)	(203	6)
(204	7)	(207	4)	(217	6)	(220	5)	(221	24)
(222	6)	(223	3)	(277	10)	(291	7)	(292	89)
(293	26)	(294	12)	(335	4)
NAME: 12C_1419.8_1313EC75_Alanine {BP} (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 142001-10-1
RI: 1420
RT: 7.810
NUM PEAKS: 38
(70	150)	(72	50)	(73	1000)	(74	101)	(75	344)
(76	22)	(86	38)	(94	11)	(100	148)	(101	24)
(102	20)	(115	12)	(116	491)	(117	82)	(118	21)
(119	6)	(131	14)	(133	51)	(144	43)	(145	12)
(147	332)	(148	50)	(149	38)	(160	455)	(161	52)
(162	16)	(175	7)	(187	5)	(190	128)	(191	22)
(192	9)	(218	9)	(233	11)	(234	19)	(255	8)
(262	74)	(263	14)	(264	5)
NAME: 12C_1464.2_1313EC75_[725; 2-Ketooctanoic acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 146003-10-1
RI: 1464
RT: 8.330
NUM PEAKS: 82
(70	6)	(71	8)	(72	26)	(73	674)	(74	64)
(75	249)	(76	17)	(77	24)	(79	8)	(80	3)
(81	39)	(82	4)	(83	38)	(84	7)	(85	12)
(86	3)	(87	8)	(89	4)	(93	4)	(94	12)
(95	51)	(96	61)	(97	16)	(98	7)	(99	13)
(100	6)	(101	5)	(102	3)	(103	8)	(105	4)
(109	9)	(110	4)	(111	17)	(112	5)	(113	3)
(115	8)	(116	3)	(117	11)	(119	5)	(122	18)
(123	4)	(124	4)	(125	21)	(126	10)	(127	7)
(131	20)	(132	4)	(133	60)	(134	8)	(135	6)
(136	9)	(140	11)	(141	7)	(143	4)	(147	1000)
(148	161)	(149	97)	(150	10)	(151	3)	(153	7)
(155	6)	(157	12)	(168	10)	(169	30)	(170	7)
(171	4)	(184	10)	(185	37)	(186	6)	(196	3)
(197	5)	(212	73)	(213	22)	(214	5)	(215	5)
(258	3)	(259	9)	(286	4)	(287	81)	(288	19)
(289	7)	(302	2)
NAME: 12C_1520.6_1313EC75_Aspartic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 152002-10-1
RI: 1521
RT: 8.910
NUM PEAKS: 73
(70	42)	(71	9)	(72	31)	(73	1000)	(74	107)
(75	167)	(77	8)	(83	4)	(85	5)	(86	11)
(87	6)	(88	3)	(89	4)	(98	10)	(100	253)
(101	32)	(102	17)	(105	3)	(114	5)	(115	17)
(116	11)	(117	62)	(118	7)	(119	12)	(129	5)
(130	29)	(131	23)	(132	19)	(133	56)	(134	10)
(135	6)	(142	17)	(143	7)	(144	9)	(145	3)
(146	5)	(147	167)	(148	29)	(149	27)	(150	3)
(158	3)	(160	9)	(161	3)	(163	17)	(164	3)
(172	9)	(173	3)	(174	14)	(175	3)	(177	4)
(188	45)	(189	11)	(190	7)	(202	46)	(203	9)
(204	13)	(205	4)	(216	21)	(217	7)	(218	80)
(220	6)	(221	4)	(231	6)	(232	382)	(233	80)
(234	38)	(244	4)	(245	4)	(246	3)	(292	5)
(306	11)	(307	3)	(334	5)
NAME: 12C_1529.0_1313EC75_Pyroglutamic acid (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 153002-10-1
RI: 1529
RT: 8.976
NUM PEAKS: 63
(70	20)	(71	11)	(72	45)	(73	883)	(74	81)
(75	125)	(76	8)	(80	4)	(82	6)	(83	7)
(84	28)	(85	18)	(86	24)	(87	9)	(88	3)
(89	3)	(94	3)	(96	3)	(97	3)	(98	7)
(99	9)	(100	17)	(101	5)	(102	5)	(103	8)
(105	3)	(110	5)	(112	25)	(113	8)	(114	14)
(115	8)	(117	10)	(119	3)	(122	3)	(126	3)
(129	4)	(131	19)	(132	5)	(133	35)	(134	5)
(135	3)	(140	28)	(141	10)	(142	8)	(147	160)
(148	26)	(149	16)	(154	9)	(155	6)	(156	1000)
(157	130)	(158	43)	(174	3)	(214	12)	(215	3)
(228	3)	(230	84)	(231	19)	(232	7)	(258	76)
(259	17)	(260	7)	(273	3)
NAME: 12C_1659.6_1313EC75_[910; 2-Ketogluconic acid
methoxyamine (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 166002-10-1
RI: 1660
RT: 9.991
NUM PEAKS: 40
(72	21)	(73	1000)	(74	79)	(75	73)	(84	21)
(87	8)	(89	26)	(101	34)	(103	168)	(104	14)
(115	8)	(116	13)	(117	120)	(118	11)	(119	9)
(129	42)	(131	44)	(133	71)	(143	8)	(147	258)
(148	37)	(149	24)	(157	11)	(158	7)	(172	35)
(175	10)	(189	57)	(190	11)	(201	91)	(202	16)
(203	14)	(204	275)	(205	107)	(206	30)	(217	82)
(242	5)	(256	12)	(288	8)	(291	16)	(302	6)
NAME: 12C_1755.7_1313EC75_[829; Orotic acid (3TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 176003-10-1
RI: 1756
RT: 10.739
NUM PEAKS: 94
(72	85)	(73	1000)	(78	4)	(79	12)	(80	8)
(81	8)	(83	17)	(86	48)	(91	8)	(92	4)
(93	9)	(94	7)	(97	21)	(100	165)	(102	9)
(104	3)	(105	7)	(106	5)	(107	4)	(108	3)
(109	3)	(119	8)	(120	5)	(123	6)	(124	4)
(131	66)	(132	15)	(133	66)	(134	10)	(135	7)
(137	4)	(147	214)	(148	35)	(149	20)	(156	10)
(158	15)	(160	9)	(161	5)	(167	9)	(174	77)
(175	12)	(176	6)	(181	8)	(182	3)	(188	4)
(189	8)	(190	10)	(191	16)	(192	5)	(195	8)
(213	5)	(214	13)	(215	5)	(225	7)	(226	7)
(227	3)	(228	3)	(239	24)	(240	7)	(241	5)
(245	3)	(252	6)	(253	74)	(254	502)	(255	127)
(256	44)	(257	5)	(268	4)	(269	60)	(270	27)
(271	7)	(272	3)	(282	11)	(283	5)	(285	3)
(299	4)	(305	8)	(306	8)	(313	3)	(327	4)
(328	3)	(329	8)	(330	3)	(333	7)	(341	3)
(343	4)	(344	4)	(356	22)	(357	131)	(358	40)
(359	16)	(371	8)	(372	12)	(373	4)
NAME: 12C_1758.1_1313EC75_[636; 4R-Acetamido-2,3-(Z)-epoxy-
4-(E)-hydroxycyclohexane (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 176005-10-1
RI: 1758
RT: 10.757
NUM PEAKS: 89
(70	1000)	(71	97)	(72	22)	(73	525)	(74	109)
(75	231)	(76	21)	(77	8)	(80	3)	(82	5)
(83	20)	(84	97)	(85	186)	(86	26)	(87	17)
(88	6)	(90	23)	(91	3)	(95	47)	(96	15)
(97	8)	(98	31)	(99	122)	(100	32)	(101	21)
(102	10)	(103	26)	(104	3)	(110	5)	(111	5)
(112	9)	(113	18)	(114	14)	(115	27)	(116	28)
(117	20)	(118	4)	(122	5)	(124	3)	(125	30)
(126	18)	(127	37)	(128	10)	(129	25)	(130	53)
(131	27)	(132	10)	(139	9)	(140	24)	(141	54)
(143	15)	(144	20)	(145	7)	(146	7)	(147	30)
(148	6)	(149	5)	(151	3)	(152	4)	(154	8)
(155	13)	(156	5)	(157	19)	(158	5)	(159	27)
(160	4)	(167	9)	(168	39)	(169	12)	(170	10)
(171	10)	(172	82)	(173	16)	(183	18)	(184	416)
(185	65)	(186	55)	(187	21)	(188	4)	(196	5)
(211	9)	(212	3)	(229	4)	(258	11)	(259	3)
(284	3)	(285	3)	(286	8)	(301	3)
NAME: 12C_1763.9_1313EC75_Ornithine (3TMS);
Arginine {BP} (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 176006-10-1
RI: 1764
RT: 10.803
NUM PEAKS: 96
(70	139)	(71	16)	(72	26)	(73	1000)	(74	173)
(75	186)	(76	17)	(77	7)	(80	9)	(82	3)
(83	5)	(84	9)	(85	10)	(86	210)	(87	38)
(88	14)	(90	15)	(91	3)	(96	9)	(97	17)
(98	15)	(99	10)	(100	115)	(101	18)	(102	36)
(103	13)	(104	4)	(110	5)	(112	10)	(113	10)
(114	20)	(115	19)	(116	22)	(117	24)	(118	5)
(119	3)	(126	7)	(128	43)	(129	11)	(130	75)
(131	48)	(132	27)	(133	17)	(134	4)	(140	7)
(141	7)	(142	188)	(143	30)	(144	28)	(145	5)
(146	60)	(147	94)	(148	31)	(149	13)	(150	3)
(152	4)	(153	6)	(154	23)	(155	4)	(156	5)
(157	3)	(158	13)	(159	26)	(160	14)	(161	12)
(162	8)	(169	12)	(170	13)	(171	5)	(172	45)
(173	9)	(174	697)	(175	129)	(176	59)	(177	7)
(186	203)	(187	47)	(188	15)	(189	3)	(200	11)
(201	3)	(204	5)	(213	3)	(215	4)	(216	33)
(217	7)	(218	4)	(243	9)	(244	62)	(245	14)
(246	5)	(258	18)	(259	7)	(348	37)	(349	12)
(350	5)
NAME: 12C_1769.9_1313EC75_Glycerol-3-phosphate (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 177002-10-1
RI: 1770
RT: 10.850
NUM PEAKS: 108
(71	7)	(72	27)	(73	1000)	(74	86)	(77	15)
(85	7)	(88	6)	(91	5)	(99	6)	(101	102)
(103	118)	(104	12)	(105	12)	(107	5)	(113	20)
(115	23)	(116	25)	(117	24)	(119	13)	(121	7)
(123	3)	(129	69)	(131	56)	(132	8)	(133	113)
(134	15)	(135	33)	(136	4)	(137	13)	(139	3)
(147	155)	(148	23)	(149	21)	(150	3)	(151	9)
(153	3)	(163	8)	(165	4)	(177	3)	(179	4)
(181	17)	(182	3)	(183	8)	(191	16)	(193	20)
(194	4)	(195	18)	(196	3)	(197	6)	(203	11)
(205	8)	(207	32)	(208	7)	(209	6)	(210	3)
(211	93)	(212	17)	(213	11)	(220	3)	(225	20)
(226	6)	(227	18)	(228	3)	(241	17)	(242	4)
(243	10)	(253	6)	(255	4)	(256	19)	(269	6)
(283	6)	(284	3)	(285	19)	(286	5)	(287	3)
(298	18)	(299	175)	(300	47)	(301	25)	(302	5)
(313	4)	(314	11)	(315	42)	(316	12)	(317	6)
(327	4)	(328	9)	(341	14)	(342	7)	(343	3)
(356	18)	(357	112)	(358	34)	(359	16)	(360	3)
(369	3)	(370	21)	(371	7)	(372	4)	(373	9)
(374	3)	(386	3)	(387	12)	(388	5)	(389	5)
(444	4)	(445	17)	(446	7)
NAME: 12C_1802.0_1313EC75_[706; Xylitol (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 180002-10-1
RI: 1802
RT: 11.098
NUM PEAKS: 69
(72	14)	(73	1000)	(74	101)	(75	140)	(87	4)
(88	4)	(89	11)	(100	4)	(101	12)	(102	11)
(103	34)	(104	6)	(113	5)	(115	6)	(116	8)
(117	40)	(118	6)	(119	5)	(128	13)	(129	50)
(130	10)	(131	19)	(132	5)	(133	35)	(134	5)
(135	4)	(141	21)	(142	6)	(143	19)	(144	10)
(145	3)	(147	141)	(148	21)	(149	19)	(155	5)
(157	23)	(169	9)	(189	20)	(190	4)	(191	33)
(192	5)	(203	3)	(205	16)	(206	3)	(215	9)
(217	54)	(218	13)	(219	11)	(220	3)	(221	7)
(229	8)	(230	6)	(231	7)	(232	4)	(243	3)
(245	3)	(246	4)	(257	39)	(258	10)	(259	4)
(272	4)	(303	6)	(319	6)	(347	5)	(362	3)
(436	5)	(437	23)	(438	11)	(439	5)
NAME: 12C_1813.0_1313EC75_Glyceric acid-3-phosphate (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 181003-10-1
RI: 1813
RT: 11.184
NUM PEAKS: 69
(72	28)	(73	1000)	(74	80)	(75	112)	(77	20)
(87	9)	(89	17)	(90	5)	(101	87)	(102	11)
(104	7)	(105	13)	(107	6)	(115	16)	(116	29)
(117	17)	(121	10)	(132	8)	(133	101)	(134	16)
(135	32)	(137	15)	(141	4)	(144	6)	(147	252)
(148	39)	(149	26)	(151	11)	(153	5)	(181	19)
(189	15)	(190	5)	(193	19)	(194	5)	(195	18)
(207	28)	(211	118)	(212	20)	(213	12)	(214	5)
(225	19)	(226	7)	(227	99)	(228	17)	(229	9)
(243	5)	(298	12)	(299	125)	(300	36)	(301	17)
(302	3)	(315	45)	(316	14)	(317	8)	(341	11)
(342	6)	(343	6)	(352	3)	(356	14)	(357	66)
(358	20)	(359	8)	(386	10)	(387	32)	(388	14)
(389	8)	(458	6)	(459	13)	(460	6)
NAME: 12C_1819.8_1313EC75_Ornithine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 182002-10-1
RI: 1820
RT: 11.237
NUM PEAKS: 105
(70	24)	(71	9)	(72	19)	(73	1000)	(74	117)
(80	3)	(82	3)	(83	4)	(84	12)	(85	10)
(86	112)	(87	16)	(88	7)	(90	5)	(91	3)
(96	5)	(98	14)	(100	104)	(101	18)	(102	46)
(103	19)	(104	4)	(110	9)	(112	17)	(113	9)
(114	31)	(115	23)	(116	16)	(117	19)	(118	5)
(119	6)	(124	3)	(126	19)	(127	13)	(128	53)
(130	59)	(131	31)	(132	29)	(133	26)	(134	6)
(140	12)	(141	12)	(142	898)	(143	127)	(144	49)
(145	6)	(146	41)	(152	7)	(153	4)	(154	6)
(156	4)	(158	9)	(159	6)	(160	12)	(161	5)
(162	4)	(168	4)	(169	10)	(170	6)	(172	38)
(173	9)	(174	294)	(175	54)	(176	29)	(177	4)
(186	13)	(187	12)	(188	9)	(189	15)	(190	5)
(191	7)	(198	3)	(200	57)	(201	14)	(202	10)
(203	8)	(204	19)	(205	5)	(214	30)	(215	10)
(216	33)	(217	12)	(218	17)	(219	4)	(220	5)
(226	3)	(230	4)	(232	4)	(241	6)	(242	4)
(243	3)	(244	6)	(258	21)	(259	21)	(260	6)
(303	4)	(315	5)	(316	3)	(330	7)	(331	3)
(405	3)	(419	3)	(420	15)	(421	7)	(422	4)
NAME: 12C_1827.9_1313EC75_Arginine (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 183001-10-1
RI: 1828
RT: 11.300
NUM PEAKS: 43
(70	162)	(71	26)	(73	1000)	(74	25)	(84	87)
(85	30)	(98	17)	(100	88)	(112	7)	(114	17)
(115	41)	(125	7)	(126	5)	(127	21)	(128	15)
(130	10)	(132	15)	(140	41)	(141	122)	(142	239)
(143	17)	(155	25)	(156	26)	(157	667)	(158	83)
(167	9)	(168	14)	(171	25)	(172	33)	(173	5)
(187	13)	(188	7)	(215	7)	(216	13)	(240	10)
(244	15)	(256	223)	(257	50)	(258	15)	(292	3)
(358	4)	(371	2)	(373	5)
NAME: 12C_1835.3_1313EC75_[731; Erythrose (3TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 184003-10-1
RI: 1835
RT: 11.358
NUM PEAKS: 137
(70	8)	(71	7)	(72	22)	(73	1000)	(74	89)
(75	143)	(76	9)	(77	11)	(80	4)	(81	3)
(82	6)	(83	37)	(84	87)	(85	15)	(86	5)
(87	12)	(88	6)	(89	43)	(90	4)	(91	3)
(94	3)	(96	12)	(97	4)	(98	4)	(99	15)
(100	21)	(101	33)	(102	9)	(103	93)	(104	10)
(108	6)	(109	3)	(110	3)	(111	10)	(112	4)
(113	26)	(114	11)	(115	25)	(116	32)	(117	131)
(118	14)	(119	14)	(122	3)	(124	3)	(126	3)
(127	5)	(128	20)	(129	84)	(130	18)	(131	42)
(132	10)	(133	74)	(134	11)	(135	10)	(136	6)
(141	4)	(142	7)	(143	22)	(144	13)	(145	7)
(146	3)	(147	250)	(148	40)	(149	47)	(150	10)
(151	3)	(152	3)	(155	4)	(156	45)	(157	22)
(158	12)	(159	27)	(163	20)	(164	4)	(168	12)
(173	29)	(174	8)	(175	7)	(177	10)	(182	11)
(183	4)	(184	12)	(185	4)	(186	4)	(189	45)
(190	11)	(191	75)	(192	13)	(193	6)	(196	7)
(197	5)	(198	23)	(199	4)	(200	3)	(201	5)
(202	17)	(203	42)	(204	68)	(205	21)	(206	7)
(207	3)	(210	9)	(211	6)	(215	8)	(216	4)
(217	103)	(218	89)	(219	23)	(220	7)	(221	3)
(224	7)	(226	54)	(227	9)	(228	3)	(229	3)
(230	10)	(231	43)	(232	11)	(233	24)	(234	5)
(239	6)	(240	3)	(245	3)	(246	8)	(258	4)
(272	5)	(300	10)	(301	3)	(314	5)	(316	7)
(317	3)	(318	10)	(319	6)	(320	3)	(329	24)
(330	7)	(404	5)
NAME: 12C_1869.1_1313EC75_Fructose methoxyamine (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 187002-10-1
RI: 1869
RT: 11.621
NUM PEAKS: 87
(70	5)	(71	5)	(72	19)	(73	1000)	(74	83)
(75	63)	(76	3)	(82	4)	(84	16)	(85	5)
(87	7)	(88	6)	(89	47)	(90	4)	(99	4)
(100	10)	(101	17)	(102	5)	(103	351)	(104	35)
(105	17)	(113	4)	(114	8)	(115	7)	(116	5)
(117	54)	(118	6)	(119	8)	(126	3)	(128	3)
(129	40)	(130	8)	(131	22)	(132	4)	(133	71)
(134	9)	(135	5)	(142	5)	(143	8)	(145	5)
(147	183)	(148	30)	(149	19)	(157	7)	(158	3)
(159	3)	(163	8)	(172	14)	(173	17)	(174	4)
(175	6)	(177	4)	(189	30)	(190	7)	(191	16)
(192	3)	(201	8)	(202	6)	(203	4)	(204	14)
(205	22)	(206	5)	(207	5)	(214	3)	(216	5)
(217	222)	(218	46)	(219	22)	(220	3)	(221	6)
(231	6)	(244	3)	(256	3)	(260	3)	(262	4)
(263	6)	(277	17)	(278	6)	(279	3)	(291	4)
(306	3)	(307	76)	(308	23)	(309	11)	(335	5)
(364	11)	(365	4)
NAME: 12C_1879.6_1313EC75_Fructose methoxyamine {BP} (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 188004-10-1
RI: 1880
RT: 11.703
NUM PEAKS: 81
(70	6)	(71	5)	(72	19)	(73	1000)	(74	88)
(75	78)	(82	7)	(84	35)	(85	7)	(86	4)
(87	8)	(88	6)	(89	72)	(90	6)	(99	4)
(100	12)	(101	21)	(102	5)	(103	365)	(104	38)
(105	26)	(113	6)	(114	26)	(115	9)	(116	8)
(117	55)	(118	7)	(119	11)	(126	3)	(128	4)
(129	40)	(133	59)	(134	8)	(135	5)	(142	7)
(143	9)	(145	6)	(147	216)	(148	35)	(156	3)
(159	3)	(172	9)	(173	17)	(175	7)	(177	3)
(188	3)	(189	29)	(190	7)	(191	18)	(192	3)
(198	3)	(201	7)	(202	8)	(203	5)	(204	16)
(205	28)	(206	6)	(207	5)	(216	5)	(217	255)
(218	55)	(219	25)	(221	7)	(231	6)	(244	6)
(245	3)	(262	14)	(263	9)	(264	3)	(277	18)
(278	6)	(279	3)	(291	3)	(306	4)	(307	86)
(308	26)	(309	12)	(335	5)	(336	3)	(364	12)
(365	4)
NAME: 12C_1931.9_1313EC75_Sorbitol (6TMS); Glucitol (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 193001-10-1
RI: 1932
RT: 12.063
NUM PEAKS: 90
(70	3)	(71	4)	(72	19)	(73	1000)	(74	88)
(75	66)	(76	3)	(81	3)	(83	10)	(85	4)
(87	8)	(88	5)	(89	26)	(90	3)	(97	6)
(99	4)	(101	24)	(102	5)	(103	175)	(104	17)
(105	9)	(111	3)	(113	5)	(115	7)	(116	7)
(117	100)	(118	10)	(119	8)	(127	3)	(129	83)
(130	10)	(131	27)	(132	4)	(133	59)	(134	8)
(135	6)	(141	3)	(143	14)	(145	4)	(147	316)
(148	51)	(149	33)	(150	4)	(155	4)	(157	60)
(158	8)	(159	5)	(163	5)	(169	4)	(175	9)
(177	5)	(183	7)	(189	34)	(190	9)	(191	32)
(192	6)	(193	3)	(203	5)	(204	41)	(205	148)
(206	30)	(207	15)	(217	153)	(218	32)	(219	14)
(220	3)	(221	9)	(229	15)	(230	6)	(231	16)
(232	4)	(255	6)	(259	4)	(277	7)	(278	4)
(291	7)	(305	8)	(306	5)	(307	24)	(308	7)
(309	3)	(318	7)	(319	118)	(320	38)	(321	17)
(322	4)	(331	8)	(332	3)	(345	5)	(421	3)
NAME: 12C_1956.6_1313EC75_[793; D-Galactono-1,4-lactone
(4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 196004-10-1
RI: 1957
RT: 12.219
NUM PEAKS: 124
(70	11)	(71	5)	(72	20)	(73	1000)	(74	85)
(75	117)	(76	10)	(77	8)	(81	12)	(82	17)
(83	5)	(85	6)	(86	4)	(87	7)	(88	5)
(89	50)	(90	5)	(91	6)	(96	3)	(97	4)
(98	3)	(99	7)	(100	11)	(101	24)	(102	11)
(103	101)	(104	11)	(105	14)	(109	5)	(110	5)
(111	7)	(112	3)	(113	5)	(114	5)	(115	11)
(116	11)	(117	54)	(118	7)	(119	10)	(126	4)
(127	5)	(128	5)	(129	88)	(130	30)	(131	31)
(132	7)	(133	56)	(134	8)	(135	6)	(139	3)
(141	3)	(142	12)	(143	18)	(144	5)	(145	8)
(146	4)	(147	165)	(148	48)	(149	26)	(150	4)
(153	4)	(154	3)	(155	12)	(156	4)	(157	29)
(158	12)	(159	5)	(160	15)	(161	14)	(162	3)
(163	10)	(168	4)	(169	55)	(170	34)	(171	9)
(172	4)	(173	4)	(174	8)	(177	3)	(183	4)
(186	9)	(189	34)	(190	8)	(191	21)	(192	4)
(200	3)	(201	3)	(203	7)	(204	48)	(205	21)
(206	6)	(207	3)	(215	4)	(216	5)	(217	218)
(218	47)	(219	31)	(220	5)	(221	4)	(228	3)
(229	7)	(230	4)	(231	6)	(232	3)	(242	6)
(243	28)	(244	13)	(245	8)	(246	4)	(247	4)
(248	3)	(259	3)	(260	4)	(271	18)	(272	5)
(273	3)	(291	3)	(331	5)	(332	13)	(333	5)
(360	4)	(361	43)	(362	15)	(363	7)
NAME: 12C_1999.3_1313EC75_Gluconic acid (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 200001-10-1
RI: 1999
RT: 12.490
NUM PEAKS: 87
(72	18)	(73	1000)	(74	88)	(75	67)	(76	3)
(81	7)	(82	8)	(83	28)	(84	8)	(85	10)
(89	14)	(96	5)	(97	26)	(98	5)	(101	15)
(102	14)	(103	98)	(104	9)	(105	6)	(111	12)
(113	4)	(115	4)	(117	56)	(118	6)	(119	7)
(125	6)	(129	48)	(130	12)	(131	27)	(132	4)
(133	53)	(134	7)	(135	6)	(143	30)	(144	3)
(145	3)	(147	310)	(148	49)	(149	31)	(150	3)
(153	3)	(157	19)	(161	3)	(169	5)	(171	6)
(175	5)	(189	32)	(190	9)	(191	18)	(204	32)
(205	58)	(206	12)	(207	10)	(217	66)	(218	14)
(219	12)	(220	4)	(221	14)	(222	3)	(229	7)
(230	3)	(231	4)	(245	5)	(277	10)	(278	3)
(291	8)	(292	59)	(293	18)	(294	8)	(305	25)
(306	9)	(307	8)	(318	3)	(319	27)	(320	9)
(331	4)	(332	7)	(333	55)	(334	18)	(335	8)
(345	3)	(359	8)	(360	3)	(423	6)	(433	3)
(434	3)	(435	4)
NAME: 12C_2048.2_1313EC75_Hexadecanoic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 205001-10-1
RI: 2048
RT: 12.799
NUM PEAKS: 111
(70	27)	71	43)	(72	51)	(73	944)	(74	111)
(75	1000)	(76	74)	(77	54)	(79	26)	(80	4)
(81	70)	(82	10)	(83	74)	(84	29)	(85	30)
(86	14)	(87	11)	(88	8)	(89	29)	(90	5)
(91	11)	(93	23)	(94	4)	(95	65)	(96	10)
(97	54)	(98	41)	(99	27)	(100	5)	(101	17)
(102	6)	(105	29)	(106	3)	(107	12)	(109	19)
(110	4)	(111	25)	(112	12)	(113	6)	(115	10)
(116	67)	(117	969)	(118	95)	(119	41)	(121	9)
(123	6)	(125	7)	(126	5)	(127	5)	(128	4)
(129	492)	(130	64)	(131	174)	(132	459)	(133	90)
(134	22)	(135	9)	(137	3)	(139	5)	(140	5)
(141	4)	(142	4)	(143	45)	(144	7)	(145	233)
(146	31)	(153	5)	(154	7)	(155	6)	(157	15)
(158	4)	(159	26)	(167	3)	(168	3)	(171	24)
(172	4)	(173	8)	(174	6)	(185	33)	(186	5)
(187	21)	(188	6)	(195	4)	(199	10)	(201	53)
(202	10)	(203	3)	(213	10)	(214	3)	(215	8)
(216	3)	(227	11)	(228	3)	(229	12)	(230	3)
(241	5)	(243	12)	(244	3)	(257	7)	(269	15)
(270	4)	(271	4)	(283	3)	(285	15)	(286	4)
(312	15)	(313	233)	(314	66)	(315	17)	(328	26)
(329	8)
NAME: 12C_2087.4_1313EC75_[756;
beta-D-Methylglucopyranoside (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 209004-10-1
RI: 2087
RT: 13.047
NUM PEAKS: 68
(70	6)	(72	21)	(73	1000)	(74	88)	(75	70)
(81	6)	(82	6)	(83	7)	(86	6)	(88	3)
(89	78)	(90	7)	(97	4)	(100	42)	(101	34)
(102	16)	(103	61)	(105	11)	(115	8)	(116	15)
(117	36)	(118	4)	(129	57)	(130	10)	(131	27)
(132	12)	(133	44)	(134	7)	(135	6)	(142	5)
(143	13)	(145	7)	(147	212)	(148	60)	(149	28)
(155	5)	(157	30)	(160	9)	(161	5)	(163	8)
(169	8)	(172	10)	(187	3)	(189	31)	(190	9)
(201	5)	(203	12)	(204	342)	(205	83)	(206	32)
(207	8)	(216	3)	(217	56)	(218	16)	(219	8)
(220	69)	(221	18)	(222	6)	(229	6)	(230	5)
(231	8)	(233	10)	(243	8)	(244	5)	(247	3)
(319	64)	(320	23)	(321	11)
NAME: 12C_2064.0_1191EC10_[770;
3,4,6-Trishydroxyphenylethanolamine (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 206001-10-1
RI: 2064
RT: 13.339
NUM PEAKS: 191
(70	28)	(71	17)	(72	20)	(75	211)	(77	38)
(81	37)	(82	17)	(83	13)	(86	301)	(87	27)
(88	5)	(90	3)	(91	11)	(93	24)	(95	10)
(96	4)	(98	7)	(100	150)	(101	32)	(102	84)
(105	5)	(106	4)	(107	6)	(109	20)	(112	6)
(113	9)	(114	12)	(115	15)	(116	15)	(117	181)
(118	16)	(119	11)	(121	7)	(122	4)	(123	14)
(124	3)	(125	9)	(128	8)	(130	62)	(131	20)
(132	25)	(133	44)	(134	5)	(135	6)	(136	7)
(137	4)	(139	4)	(142	13)	(143	10)	(144	13)
(146	19)	(147	61)	(148	15)	(149	16)	(150	4)
(151	4)	(156	5)	(157	7)	(158	34)	(161	3)
(162	6)	(164	5)	(170	6)	(171	12)	(172	37)
(173	5)	(174	1000)	(175	168)	(176	129)	(177	15)
(182	6)	(186	8)	(187	14)	(188	10)	(189	6)
(191	11)	(196	5)	(199	6)	(200	9)	(201	5)
(202	8)	(203	4)	(204	16)	(207	9)	(208	7)
(211	8)	(213	5)	(217	8)	(220	8)	(226	4)
(227	13)	(233	7)	(234	3)	(235	3)	(243	6)
(244	4)	(246	3)	(248	8)	(250	3)	(252	9)
(257	13)	(258	8)	(259	9)	(261	6)	(262	3)
(264	8)	(266	11)	(269	6)	(270	3)	(271	3)
(275	8)	(276	6)	(284	5)	(285	7)	(290	3)
(291	3)	(301	3)	(303	5)	(307	3)	(309	4)
(310	4)	(311	3)	(313	5)	(317	5)	(321	7)
(322	5)	(333	8)	(334	4)	(335	5)	(337	3)
(338	6)	(339	3)	(343	3)	(344	4)	(345	3)
(346	3)	(347	4)	(348	10)	(353	3)	(354	3)
(359	8)	(361	8)	(365	4)	(367	3)	(376	3)
(377	5)	(378	4)	(389	4)	(390	6)	(392	5)
(395	5)	(411	4)	(420	6)	(421	4)	(424	5)
(425	3)	(428	3)	(435	3)	(448	13)	(449	47)
(450	26)	(451	18)	(466	6)	(467	3)	(469	4)
(470	5)	(473	3)	(475	4)	(478	4)	(484	3)
(488	5)	(493	3)	(495	5)	(498	7)	(500	5)
(507	3)	(512	4)	(514	5)	(515	6)	(525	3)
(529	5)	(530	3)	(533	6)	(534	8)	(543	6)
(547	5)	(553	4)	(557	4)	(567	3)	(575	3)
(595	4)
NAME: 12C_2023.2_1160EC43_[766;
beta-D-Methylglucopyranoside (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 203003-10-1
RI: 2023
RT: 13.133
NUM PEAKS: 92
(70	4)	(71	3)	(72	17)	(73	1000)	(74	84)
(75	90)	(76	5)	(77	5)	(81	5)	(83	4)
(84	7)	(85	4)	(86	3)	(87	4)	(88	3)
(89	75)	(90	7)	(91	7)	(97	4)	(99	5)
(100	46)	(101	23)	(102	17)	(103	75)	(104	8)
(105	10)	(111	3)	(113	6)	(115	9)	(116	12)
(117	34)	(118	4)	(119	7)	(127	3)	(128	4)
(129	68)	(130	13)	(131	26)	(132	12)	(133	48)
(134	6)	(135	4)	(142	5)	(143	15)	(144	3)
(145	6)	(147	176)	(148	57)	(149	25)	(150	3)
(155	4)	(157	32)	(158	6)	(159	4)	(160	7)
(161	5)	(163	7)	(169	9)	(170	3)	(172	8)
(173	3)	(174	3)	(175	3)	(177	3)	(189	36)
(190	10)	(191	22)	(192	4)	(203	8)	(204	398)
(205	97)	(206	38)	(207	8)	(217	85)	(218	23)
(219	10)	(220	80)	(221	18)	(222	7)	(229	5)
(230	5)	(231	6)	(233	13)	(234	3)	(243	9)
(244	4)	(259	6)	(291	3)	(305	4)	(319	69)
(320	23)	(321	11)
NAME: 12C_2002.2_1178EC16_[775; Dopamine (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 200002-10-1
RI: 2002
RT: 12.973
NUM PEAKS: 186
(70	70)	(72	16)	(73	932)	(74	101)	(75	182)
(76	10)	(77	8)	(80	10)	(82	14)	(84	13)
(86	211)	(87	27)	(88	6)	(89	6)	(90	4)
(94	28)	(95	3)	(96	11)	(98	21)	(99	5)
(100	103)	(101	17)	(102	32)	(103	14)	(104	5)
(105	5)	(106	4)	(110	4)	(111	7)	(112	23)
(113	6)	(114	19)	(115	15)	(116	42)	(117	19)
(118	7)	(119	5)	(121	5)	(122	3)	(123	3)
(126	5)	(128	29)	(129	9)	(130	74)	(131	41)
(132	16)	(133	30)	(134	7)	(135	7)	(138	3)
(139	9)	(140	7)	(141	3)	(142	107)	(143	21)
(144	17)	(146	31)	(147	77)	(148	16)	(149	20)
(150	7)	(151	4)	(152	9)	(153	3)	(154	8)
(156	11)	(158	13)	(159	5)	(160	4)	(161	5)
(163	4)	(166	4)	(168	9)	(169	4)	(170	24)
(171	14)	(172	28)	(173	18)	(174	1000)	(175	174)
(176	77)	(177	9)	(184	12)	(186	44)	(187	7)
(188	5)	(190	4)	(195	4)	(196	4)	(199	3)
(200	19)	(201	6)	(202	5)	(203	3)	(204	3)
(206	3)	(208	3)	(209	3)	(211	10)	(212	3)
(213	4)	(214	45)	(215	10)	(216	12)	(220	3)
(221	3)	(222	4)	(227	6)	(228	14)	(229	7)
(230	8)	(231	3)	(232	3)	(244	7)	(246	3)
(252	3)	(258	6)	(260	3)	(261	20)	(262	6)
(263	3)	(270	3)	(272	3)	(274	3)	(281	3)
(285	6)	(286	7)	(287	4)	(289	8)	(298	3)
(301	5)	(303	3)	(314	3)	(317	34)	(318	13)
(319	4)	(320	3)	(323	3)	(331	3)	(332	3)
(344	3)	(352	3)	(353	3)	(357	4)	(362	3)
(375	23)	(376	9)	(377	7)	(378	3)	(388	3)
(389	5)	(390	6)	(395	3)	(397	3)	(403	4)
(404	3)	(408	3)	(413	3)	(415	3)	(425	3)
(429	3)	(432	3)	(433	3)	(436	3)	(440	3)
(444	3)	(455	3)	(461	3)	(466	3)	(467	4)
(480	4)	(481	4)	(491	3)	(502	4)	(503	3)
(514	5)	(517	3)	(522	4)	(523	3)	(526	3)
(528	3)	(535	3)	(547	3)	(549	4)	(550	3)
(551	4)
NAME: 12C_1882.5_1274EC11_Mannose methoxyamine (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 188002-10-1
RI: 1883
RT: 12.225
NUM PEAKS: 114
(72	6)	(73	1000)	(74	78)	(75	158)	(76	43)
(77	12)	(81	6)	(85	3)	(87	3)	(88	5)
(89	36)	(90	3)	(91	9)	(93	19)	(94	4)
(97	5)	(99	10)	(100	10)	(101	28)	(102	11)
(103	139)	(104	47)	(105	32)	(106	7)	(111	3)
(113	5)	(115	11)	(116	17)	(117	114)	(118	13)
(119	16)	(120	3)	(121	16)	(122	7)	(123	6)
(126	6)	(127	5)	(129	183)	(130	32)	(131	43)
(132	15)	(134	3)	(135	8)	(138	5)	(141	3)
(142	8)	(143	24)	(144	5)	(145	10)	(147	118)
(148	19)	(151	7)	(154	4)	(155	4)	(156	3)
(157	138)	(158	23)	(159	11)	(163	26)	(164	4)
(167	20)	(168	4)	(169	13)	(170	4)	(171	7)
(173	42)	(174	26)	(175	7)	(177	5)	(182	3)
(186	9)	(187	4)	(189	87)	(190	18)	(196	3)
(197	3)	(201	4)	(203	8)	(205	126)	(206	21)
(207	11)	(214	5)	(215	6)	(217	100)	(218	18)
(219	23)	(220	48)	(221	14)	(222	6)	(223	28)
(224	4)	(229	24)	(230	9)	(231	7)	(243	16)
(244	12)	(245	8)	(246	4)	(247	20)	(248	6)
(249	3)	(257	3)	(259	5)	(271	4)	(277	3)
(302	4)	(304	5)	(305	4)	(306	3)	(319	53)
(320	14)	(321	6)	(333	8)	(334	3)
NAME: 12C_1882.4_1160EC15_Adenine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 188005-10-1
RI: 1882
RT: 12.217
NUM PEAKS: 37
(73	675)	(79	56)	(81	27)	(84	169)	(86	45)
(91	126)	(95	59)	(99	74)	(103	15)	(109	161)
(110	61)	(115	31)	(117	21)	(119	79)	(120	56)
(122	30)	(137	34)	(164	22)	(165	80)	(167	56)
(176	17)	(192	219)	(193	42)	(227	138)	(264	1000)
(265	190)	(266	43)	(270	9)	(278	128)	(279	206)
(359	9)	(413	24)	(431	24)	(462	10)	(484	19)
(500	12)	(582	25)
NAME: 12C_1850.9_1274EC11_[912; Tetradecanoic acid (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 185004-10-1
RI: 1851
RT: 11.982
NUM PEAKS: 82
(70	17)	(71	20)	(72	43)	(73	681)	(74	70)
(75	933)	(76	67)	(77	47)	(79	19)	(81	57)
(83	42)	(85	16)	(87	5)	(89	21)	(90	4)
(91	7)	(93	15)	(95	52)	(96	7)	(97	34)
(98	31)	(99	19)	(101	11)	(105	29)	(107	8)
(109	16)	(111	17)	(112	8)	(115	6)	(116	62)
(117	1000)	(118	99)	(119	40)	(121	6)	(123	4)
(125	5)	(129	412)	(130	43)	(131	178)	(132	449)
(133	86)	(134	22)	(135	5)	(141	3)	(143	37)
(144	3)	(145	203)	(146	24)	(147	8)	(153	3)
(154	7)	(155	3)	(159	26)	(167	5)	(171	18)
(173	8)	(185	23)	(186	3)	(187	16)	(188	4)
(199	7)	(201	49)	(202	8)	(203	3)	(204	3)
(213	9)	(215	10)	(216	3)	(227	6)	(229	3)
(241	16)	(242	4)	(243	7)	(257	19)	(284	3)
(285	222)	(286	55)	(287	15)	(299	9)	(300	30)
(301	8)	(302	3)
NAME: 12C_1822.5_1313EC75_Citric acid (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 182004-10-1
RI: 1823
RT: 11.258
NUM PEAKS: 87
(70	7)	(71	5)	(72	35)	(73	1000)	(74	85)
(75	185)	(76	12)	(77	22)	(79	3)	(83	3)
(85	3)	(87	4)	(88	3)	(95	5)	(97	7)
(99	17)	(101	6)	(111	9)	(115	18)	(116	9)
(117	15)	(118	3)	(119	5)	(129	25)	(130	3)
(131	28)	(132	4)	(133	46)	(134	7)	(135	6)
(139	5)	(141	8)	(142	3)	(143	17)	(145	3)
(147	288)	(148	46)	(149	48)	(150	6)	(151	4)
(157	6)	(163	5)	(169	5)	(171	6)	(183	39)
(184	6)	(185	11)	(189	4)	(190	4)	(191	5)
(201	3)	(207	7)	(211	46)	(212	7)	(213	8)
(215	7)	(217	10)	(221	20)	(222	5)	(223	3)
(229	5)	(231	11)	(232	3)	(245	3)	(257	23)
(258	6)	(259	5)	(273	171)	(274	39)	(275	17)
(285	6)	(301	4)	(303	5)	(305	10)	(306	3)
(347	32)	(348	11)	(349	6)	(363	22)	(364	7)
(365	3)	(375	26)	(376	9)	(377	5)	(465	9)
(466	5)	(467	3)
NAME: 12C_1824.3_1191EC08_[570; Hypoxanthine (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 182006-10-1
RI: 1824
RT: 11.718
NUM PEAKS: 163
(71	177)	(74	499)	(79	33)	(80	60)	(81	31)
(85	268)	(86	997)	(90	10)	(91	279)	(98	29)
(99	87)	(100	809)	(102	373)	(104	78)	(105	781)
(106	124)	(107	7)	(108	8)	(109	35)	(110	55)
(111	29)	(112	89)	(113	12)	(114	40)	(118	70)
(119	103)	(120	56)	(121	30)	(123	111)	(124	55)
(125	151)	(126	50)	(138	29)	(140	57)	(144	25)
(145	61)	(152	36)	(154	61)	(159	15)	(165	9)
(166	101)	(170	15)	(172	118)	(173	82)	(178	19)
(179	15)	(180	23)	(181	81)	(182	30)	(184	19)
(187	16)	(188	70)	(190	16)	(191	58)	(192	55)
(193	99)	(194	22)	(195	10)	(197	22)	(198	25)
(199	33)	(201	48)	(202	16)	(203	19)	(204	24)
(205	31)	(206	153)	(207	8)	(208	22)	(214	33)
(215	18)	(219	19)	(220	25)	(226	21)	(227	6)
(229	99)	(230	32)	(234	21)	(238	30)	(239	24)
(241	308)	(242	128)	(243	31)	(244	21)	(248	9)
(249	26)	(250	17)	(251	10)	(252	20)	(253	4)
(254	6)	(258	222)	(259	82)	(260	14)	(261	8)
(262	11)	(263	10)	(264	20)	(265	1000)	(266	253)
(267	101)	(270	31)	(277	9)	(279	32)	(280	326)
(281	86)	(282	17)	(288	12)	(289	10)	(303	5)
(304	10)	(315	8)	(316	16)	(317	4)	(326	4)
(329	22)	(330	19)	(331	25)	(332	25)	(337	5)
(341	10)	(343	11)	(351	15)	(356	3)	(357	9)
(378	4)	(388	3)	(403	7)	(405	12)	(406	19)
(407	7)	(421	10)	(422	18)	(423	26)	(424	3)
(431	6)	(435	4)	(439	4)	(445	8)	(446	6)
(450	6)	(451	4)	(458	8)	(462	11)	(469	7)
(471	3)	(476	4)	(501	7)	(524	5)	(529	4)
(530	6)	(537	4)	(538	6)	(543	4)	(561	6)
(564	3)	(568	8)	(569	7)	(571	6)	(575	4)
(581	4)	(582	3)	(595	3)
NAME: 12C_1771.1_1274EC11_[812; D-Xylofuranose (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 177004-10-1
RI: 1771
RT: 11.367
NUM PEAKS: 78
(70	6)	(72	13)	(73	1000)	(74	81)	(75	94)
(76	4)	(77	5)	(79	3)	(81	10)	(83	6)
(84	6)	(85	3)	(87	4)	(89	5)	(95	4)
(97	4)	(99	7)	(103	12)	(109	4)	(111	5)
(113	5)	(115	4)	(116	4)	(117	30)	(118	3)
(119	6)	(127	4)	(128	3)	(129	28)	(130	3)
(131	11)	(133	47)	(141	4)	(142	7)	(143	19)
(144	7)	(145	6)	(147	226)	(148	35)	(149	35)
(150	4)	(155	5)	(157	7)	(159	6)	(161	3)
(163	9)	(169	20)	(170	4)	(171	3)	(177	4)
(189	5)	(191	38)	(203	15)	(204	5)	(205	3)
(215	3)	(217	523)	(218	137)	(219	55)	(220	9)
(221	5)	(231	5)	(232	56)	(233	15)	(234	6)
(243	6)	(245	6)	(255	3)	(257	16)	(258	4)
(271	4)	(305	16)	(306	5)	(307	3)	(318	3)
(450	18)	(451	10)	(452	5)
NAME: 12C_1710.6_1274EC17_[817; Ribitol (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer |RI: 1711 |RI: 1711
CASNO: 171008-10-1
RI: 1711
RT: 10.896
SOURCE: C: \KOPKA\AMDIS32\LIB\File2.msp
NUM PEAKS: 148
(72	16)	(73	1000)	(74	86)	(75	260)	(76	15)
(77	32)	(81	6)	(83	29)	(88	7)	(89	11)
(95	16)	(97	26)	(101	105)	(102	14)	(103	209)
(104	22)	(105	11)	(109	13)	(110	8)	(114	6)
(116	41)	(117	114)	(118	12)	(119	15)	(121	11)
(122	8)	(129	164)	(130	27)	(133	88)	(134	10)
(136	6)	(137	8)	(138	25)	(139	35)	(140	13)
(143	14)	(144	6)	(145	11)	(147	428)	(148	69)
(149	84)	(150	14)	(156	4)	(157	35)	(163	21)
(164	9)	(169	34)	(170	7)	(171	5)	(175	7)
(177	6)	(185	11)	(186	8)	(187	36)	(188	11)
(189	35)	(190	11)	(191	29)	(192	7)	(193	14)
(203	25)	(205	78)	(206	17)	(213	14)	(215	4)
(217	257)	(218	59)	(219	28)	(220	13)	(221	29)
(222	11)	(228	8)	(229	7)	(243	27)	(245	5)
(246	4)	(256	6)	(257	7)	(260	6)	(263	8)
(275	8)	(276	5)	(277	11)	(281	4)	(284	5)
(291	5)	(294	3)	(297	6)	(298	7)	(303	17)
(304	5)	(305	5)	(307	35)	(308	12)	(313	10)
(316	7)	(317	9)	(318	4)	(319	32)	(320	13)
(321	9)	(322	3)	(324	4)	(325	4)	(332	5)
(333	4)	(334	7)	(335	6)	(336	4)	(338	4)
(339	3)	(340	5)	(341	8)	(342	7)	(344	6)
(353	6)	(360	6)	(365	4)	(366	7)	(367	8)
(375	5)	(377	4)	(378	4)	(380	4)	(387	5)
(404	4)	(420	6)	(426	4)	(432	4)	(438	6)
(442	4)	(443	4)	(447	6)	(453	4)	(461	3)
(463	6)	(469	8)	(474	4)	(477	7)	(489	4)
(492	5)	(511	5)	(520	3)	(538	3)	(539	5)
(544	3)	(547	4)	(566	3)
NAME: 12C_1682.1_1160EC15_Asparagine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 168001-10-1
RI: 1682
RT: 10.676
NUM PEAKS: 96
(70	21)	(71	6)	(72	41)	(73	1000)	(74	132)
(75	279)	(76	21)	(77	24)	(78	3)	(79	6)
(84	10)	(85	6)	(86	15)	(87	7)	(88	4)
(89	9)	(90	8)	(91	3)	(98	13)	(99	7)
(100	120)	(101	15)	(102	15)	(103	48)	(104	5)
(105	5)	(113	4)	(114	26)	(115	33)	(116	427)
(117	60)	(118	23)	(119	6)	(125	10)	(126	3)
(127	3)	(128	21)	(129	10)	(130	34)	(131	75)
(132	209)	(133	65)	(134	15)	(135	5)	(140	3)
(141	119)	(142	23)	(143	13)	(144	16)	(145	4)
(146	8)	(147	161)	(148	28)	(149	25)	(150	3)
(156	3)	(158	6)	(159	48)	(160	10)	(161	4)
(163	3)	(169	8)	(172	12)	(173	4)	(174	9)
(188	122)	(189	27)	(190	18)	(191	4)	(199	4)
(202	36)	(203	9)	(204	14)	(205	5)	(206	3)
(213	3)	(214	3)	(215	17)	(216	11)	(217	20)
(218	37)	(219	8)	(220	4)	(229	3)	(231	147)
(232	33)	(233	14)	(243	8)	(244	4)	(245	3)
(258	25)	(259	7)	(307	5)	(316	4)	(333	7)
(348	7)
NAME: 12C_1653.8_1191EC10_[548; Leucine (2TBS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 165002-10-1
RI: 1654
RT: 10.407
NUM PEAKS: 176
(72	23)	(73	1000)	(74	85)	(81	6)	(82	9)
(84	5)	(86	16)	(87	5)	(88	3)	(89	12)
(90	6)	(93	12)	(94	4)	(97	3)	(100	73)
(101	9)	(102	8)	(103	6)	(105	4)	(107	6)
(109	6)	(110	9)	(112	17)	(114	36)	(115	5)
(121	3)	(122	3)	(125	3)	(126	19)	(128	6)
(130	33)	(131	24)	(132	11)	(133	37)	(135	8)
(137	3)	(138	3)	(140	16)	(141	5)	(142	37)
(143	6)	(144	5)	(146	17)	(147	80)	(148	12)
(149	12)	(150	5)	(152	3)	(153	8)	(154	5)
(155	4)	(157	6)	(158	7)	(159	4)	(160	11)
(161	7)	(163	13)	(164	25)	(165	10)	(167	5)
(170	6)	(171	4)	(172	63)	(173	14)	(174	27)
(178	5)	(179	30)	(181	3)	(185	3)	(186	11)
(187	4)	(188	3)	(193	4)	(194	3)	(198	7)
(199	5)	(200	120)	(201	32)	(202	11)	(203	3)
(211	3)	(213	8)	(214	5)	(215	3)	(216	18)
(217	11)	(218	3)	(220	4)	(225	6)	(227	7)
(236	3)	(241	3)	(243	8)	(245	3)	(249	3)
(252	16)	(253	8)	(254	3)	(268	8)	(270	3)
(271	7)	(272	4)	(281	7)	(285	3)	(289	3)
(296	9)	(298	5)	(301	6)	(302	6)	(305	3)
(310	3)	(311	4)	(313	3)	(314	4)	(315	70)
(316	22)	(317	12)	(321	4)	(329	5)	(330	8)
(331	3)	(337	3)	(338	7)	(342	3)	(345	7)
(346	4)	(347	3)	(354	3)	(357	3)	(359	3)
(364	3)	(365	3)	(366	4)	(367	4)	(371	5)
(376	3)	(377	4)	(378	3)	(382	4)	(386	3)
(390	3)	(391	3)	(393	3)	(394	3)	(407	3)
(409	4)	(412	5)	(417	4)	(418	3)	(419	3)
(424	3)	(435	3)	(436	5)	(440	4)	(441	3)
(448	3)	(453	5)	(462	3)	(463	3)	(480	3)
(483	3)	(484	5)	(495	3)	(498	3)	(499	4)
(507	3)	(511	3)	(513	3)	(522	3)	(533	3)
(543	3)	(545	5)	(546	4)	(549	3)	(557	3)
(563	3)
NAME: 12C_1509.3_1178EC16_[622; Parabanic acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 151002-10-1
RI: 1509
RT: 9.317
NUM PEAKS: 26
(79	86)	(100	1000)	(101	75)	(102	56)	(115	834)
(116	156)	(128	479)	(131	79)	(144	20)	(153	13)
(158	66)	(171	52)	(201	43)	(202	15)	(207	39)
(243	342)	(244	68)	(245	30)	(257	6)	(261	12)
(431	6)	(457	4)	(518	9)	(523	10)	(544	7)
(568	7)
NAME: 12C_1481.5_1160EC15_[815;
(E)-4-Methyl-5-hydroxy-3-penten-2-one
(1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 148002-10-1
RI: 1482
RT: 9.067
NUM PEAKS: 16
(72	9)	(73	424)	(74	52)	(76	48)	(82	21)
(84	43)	(100	70)	(112	5)	(139	175)	(147	54)
(148	11)	(155	1000)	(156	183)	(229	28)	(372	15)
(526	18)
NAME: 12C_1467.9_1178EC16_[709;
2,5-Diaminovalerolactam (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 147003-10-1
RI: 1468
RT: 8.883
NUM PEAKS: 105
(70	239)	(71	24)	(72	70)	(73	1000)	(74	128)
(75	164)	(76	13)	(77	11)	(80	13)	(82	16)
(83	8)	(84	33)	(85	20)	(86	85)	(87	21)
(88	12)	(89	11)	(95	12)	(96	10)	(97	11)
(98	35)	(99	20)	(100	413)	(101	52)	(102	47)
(103	14)	(104	3)	(105	5)	(106	5)	(110	11)
(111	5)	(112	22)	(113	32)	(114	45)	(115	449)
(116	64)	(117	31)	(118	6)	(119	4)	(124	4)
(125	4)	(126	38)	(127	21)	(128	682)	(129	87)
(130	52)	(131	70)	(132	21)	(133	35)	(134	6)
(135	3)	(137	12)	(138	3)	(139	4)	(140	15)
(141	292)	(142	91)	(143	23)	(144	20)	(145	3)
(146	12)	(147	200)	(148	33)	(149	16)	(152	6)
(153	56)	(154	35)	(155	18)	(156	15)	(157	5)
(158	16)	(159	4)	(160	4)	(167	5)	(168	11)
(169	145)	(170	26)	(171	22)	(172	11)	(173	3)
(174	71)	(175	13)	(176	5)	(185	4)	(186	5)
(187	4)	(188	8)	(200	4)	(203	20)	(204	4)
(214	3)	(215	12)	(216	26)	(217	6)	(227	4)
(229	8)	(230	3)	(241	6)	(242	3)	(243	199)
(244	43)	(245	17)	(257	4)	(258	20)	(259	5)
NAME: 12C_1474.4_1191EC10_[NA]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 147002-10-1
RI: 1474
RT: 8.933
NUM PEAKS: 136
(70	1000)	(71	77)	(72	122)	(74	33)	(75	427)
(76	48)	(77	13)	(78	14)	(79	3)	(82	5)
(84	123)	(86	74)	(87	13)	(88	11)	(89	3)
(90	51)	(91	6)	(92	4)	(94	4)	(95	3)
(97	18)	(98	68)	(100	79)	(101	40)	(102	14)
(103	11)	(104	7)	(105	6)	(106	4)	(107	3)
(111	5)	(114	17)	(115	31)	(116	14)	(117	27)
(118	6)	(119	4)	(122	3)	(129	9)	(130	28)
(131	27)	(132	25)	(133	61)	(134	14)	(135	10)
(136	3)	(140	4)	(142	100)	(143	24)	(144	11)
(146	7)	(147	14)	(148	17)	(149	17)	(150	6)
(151	4)	(153	3)	(157	7)	(158	12)	(159	34)
(160	16)	(161	4)	(163	3)	(164	3)	(167	4)
(168	3)	(169	3)	(170	5)	(171	21)	(172	8)
(173	5)	(174	23)	(175	8)	(176	6)	(184	3)
(185	9)	(186	7)	(188	7)	(190	5)	(197	3)
(200	3)	(203	4)	(204	6)	(211	6)	(212	3)
(213	3)	(216	4)	(217	7)	(218	65)	(219	16)
(220	8)	(230	4)	(236	7)	(240	3)	(241	7)
(242	3)	(248	8)	(256	6)	(259	7)	(260	5)
(261	4)	(273	3)	(275	3)	(276	12)	(277	5)
(292	10)	(293	7)	(294	4)	(305	3)	(307	3)
(319	3)	(320	15)	(321	6)	(322	4)	(336	3)
(353	4)	(354	4)	(362	3)	(372	3)	(376	3)
(407	3)	(408	3)	(421	3)	(422	3)	(428	3)
(429	3)	(430	3)	(435	3)	(436	3)	(444	3)
(464	3)	(465	3)	(478	3)	(483	3)	(490	3)
(494	3)
NAME: 12C_1296.5_1191EC10_Phosphoric acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 129001-10-1
RI: 1297
RT: 6.913
NUM PEAKS: 89
(70	7)	(71	11)	(72	26)	(73	1000)	(74	106)
(75	97)	(76	5)	(77	37)	(79	6)	(84	3)
(85	7)	(87	12)	(88	4)	(89	19)	(91	10)
(102	5)	(103	83)	(104	13)	(105	28)	(106	4)
(107	15)	(109	5)	(113	3)	(115	53)	(116	11)
(119	39)	(120	6)	(121	22)	(122	3)	(123	10)
(131	36)	(132	8)	(133	250)	(134	34)	(135	68)
(136	8)	(137	35)	(138	4)	(139	3)	(145	4)
(150	4)	(151	23)	(152	3)	(153	5)	(163	8)
(165	13)	(166	4)	(167	13)	(176	3)	(177	11)
(178	4)	(179	9)	(180	3)	(181	36)	(182	6)
(183	13)	(184	3)	(189	13)	(190	4)	(191	50)
(192	12)	(193	53)	(194	10)	(195	14)	(196	3)
(197	4)	(207	54)	(208	11)	(209	9)	(210	3)
(211	128)	(212	19)	(213	10)	(221	5)	(225	24)
(226	5)	(227	7)	(269	4)	(283	24)	(284	9)
(285	4)	(298	8)	(299	436)	(300	112)	(301	58)
(302	10)	(314	62)	(315	16)	(316	8)
NAME: 12C_1220.2_1274EC17_Valine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 122001-10-1
RI: 1220
RT: 6.122
NUM PEAKS: 55
(70	15)	(71	6)	(72	60)	(73	846)	(74	82)
(75	98)	(76	7)	(77	4)	(82	6)	(83	4)
(84	4)	(85	5)	(86	13)	(87	5)	(98	4)
(99	4)	(100	114)	(101	16)	(102	9)	(103	24)
(104	3)	(105	3)	(112	4)	(114	9)	(115	7)
(116	3)	(117	11)	(118	3)	(119	3)	(128	19)
(129	12)	(130	12)	(131	15)	(132	17)	(133	26)
(134	4)	(142	6)	(143	5)	(144	1000)	(145	134)
(146	49)	(147	153)	(148	24)	(149	14)	(156	22)
(157	4)	(158	3)	(160	3)	(163	4)	(174	4)
(203	3)	(218	143)	(219	34)	(220	13)	(246	9)
NAME: 12C_1282.1_1274EC17_Serine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 128001-10-1
RI: 1282
RT: 6.820
NUM PEAKS: 62
(70	19)	(71	6)	(72	25)	(73	961)	(74	123)
(75	316)	(76	31)	(81	15)	(84	3)	(85	6)
(86	71)	(87	24)	(88	36)	(89	16)	(90	6)
(91	10)	(96	4)	(98	4)	(99	5)	(100	110)
(101	24)	(102	29)	(103	134)	(104	14)	(105	7)
(114	8)	(115	9)	(116	1000)	(117	112)	(118	43)
(119	6)	(128	3)	(130	71)	(131	37)	(132	761)
(133	118)	(134	35)	(142	3)	(143	4)	(144	134)
(145	16)	(146	76)	(147	99)	(148	19)	(149	15)
(159	57)	(160	8)	(161	4)	(172	3)	(188	17)
(189	5)	(190	4)	(206	5)	(216	5)	(217	4)
(219	33)	(220	7)	(221	3)	(234	31)	(235	7)
(236	3)	(262	3)
NAME: 12C_1326.5_1274EC17_Glycine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 133001-10-1
RI: 1327
RT: 7.320
NUM PEAKS: 48
(71	4)	(72	14)	(73	561)	(74	44)	(85	4)
(86	340)	(87	29)	(88	13)	(99	3)	(100	189)
(101	30)	(102	23)	(103	10)	(105	3)	(113	5)
(115	4)	(116	7)	(119	8)	(131	21)	(133	99)
(134	14)	(135	7)	(144	6)	(147	290)	(148	46)
(149	23)	(158	7)	(159	3)	(160	21)	(161	4)
(172	10)	(173	3)	(174	1000)	(175	189)	(176	83)
(177	18)	(188	8)	(202	3)	(204	4)	(246	11)
(247	4)	(248	139)	(249	42)	(250	19)	(251	3)
(276	52)	(277	14)	(278	7)
NAME: 12C_1352.5_1274EC17_Glyceric acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 135003-10-1
RI: 1353
RT: 7.614
NUM PEAKS: 78
(70	47)	(71	197)	(72	20)	(73	1000)	(74	74)
(82	11)	(83	10)	(84	28)	(85	99)	(89	9)
(97	3)	(99	22)	(101	28)	(102	169)	(103	170)
(104	20)	(105	8)	(106	4)	(109	5)	(111	6)
(113	21)	(115	12)	(116	11)	(117	88)	(118	6)
(119	11)	(124	4)	(125	3)	(126	10)	(127	16)
(130	66)	(131	35)	(133	169)	(141	3)	(145	4)
(147	458)	(148	54)	(149	23)	(152	3)	(155	7)
(162	4)	(163	7)	(168	5)	(169	13)	(173	4)
(175	9)	(177	8)	(179	3)	(188	3)	(189	311)
(190	50)	(191	27)	(196	7)	(204	10)	(205	64)
(206	9)	(207	7)	(212	6)	(216	4)	(217	16)
(221	30)	(222	10)	(226	14)	(236	4)	(241	4)
(249	3)	(251	3)	(256	7)	(267	18)	(268	8)
(278	4)	(281	10)	(292	100)	(293	31)	(294	10)
(297	3)	(306	3)	(307	25)
NAME: 12C_1394.9_1274EC17_[644;
2-Methyl-1,3-butanediol (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 140003-10-1
RI: 1395
RT: 8.092
NUM PEAKS: 50
(71	81)	(72	29)	(73	1000)	(74	85)	(75	259)
(76	23)	(101	43)	(102	7)	(115	29)	(116	193)
(117	836)	(118	85)	(119	39)	(129	20)	(130	5)
(131	33)	(133	123)	(134	25)	(143	175)	(144	47)
(145	33)	(147	405)	(148	67)	(149	140)	(150	15)
(163	9)	(175	16)	(176	6)	(189	5)	(203	31)
(204	7)	(217	21)	(221	15)	(233	62)	(234	98)
(235	25)	(236	8)	(245	30)	(246	9)	(291	6)
(293	4)	(299	5)	(305	6)	(306	107)	(307	36)
(308	18)	(309	5)	(335	11)	(389	4)	(405	5)
NAME: 12C_1403.1_1274EC17_Threonine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 140001-10-1
RI: 1403
RT: 8.183
NUM PEAKS: 98
(71	5)	(72	23)	(73	1000)	(74	93)	(75	109)
(76	8)	(84	10)	(85	7)	(86	19)	(87	19)
(88	6)	(89	15)	(98	5)	(99	5)	(100	93)
(101	187)	(102	29)	(104	4)	(105	8)	(106	2)
(112	4)	(113	3)	(114	22)	(115	22)	(116	9)
(117	303)	(118	34)	(119	27)	(120	3)	(128	70)
(129	88)	(130	53)	(131	50)	(132	46)	(133	71)
(134	17)	(135	22)	(142	3)	(144	6)	(145	4)
(146	13)	(147	176)	(148	31)	(149	21)	(150	4)
(156	3)	(158	7)	(159	9)	(160	9)	(161	3)
(163	8)	(165	3)	(172	6)	(174	6)	(175	3)
(176	4)	(177	7)	(178	3)	(186	5)	(188	4)
(189	5)	(190	4)	(191	18)	(192	13)	(193	14)
(202	25)	(203	28)	(204	12)	(206	5)	(207	23)
(208	12)	(209	5)	(212	2)	(216	4)	(217	3)
(218	211)	(219	239)	(220	57)	(224	20)	(226	4)
(230	7)	(231	3)	(240	8)	(244	2)	(248	2)
(269	4)	(282	14)	(283	6)	(284	3)	(291	56)
(292	35)	(293	14)	(294	5)	(316	2)	(320	10)
(321	5)	(329	5)	(344	5)
NAME: 12C_1414.0_1274EC17_[590; 1-Acetyl-2-thiohydantoin]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 141004-10-1
RI: 1414
RT: 8.306
NUM PEAKS: 71
(70	11)	(72	79)	(73	774)	(74	215)	(75	1000)
(76	99)	(77	76)	(78	6)	(79	12)	(80	3)
(82	9)	(83	53)	(84	39)	(85	11)	(86	28)
(87	37)	(88	13)	(89	17)	(90	4)	(91	19)
(92	3)	(93	14)	(95	5)	(98	40)	(99	10)
(100	29)	(101	107)	(102	29)	(103	72)	(104	8)
(105	30)	(106	3)	(112	16)	(113	10)	(114	117)
(115	20)	(116	756)	(117	246)	(118	30)	(119	11)
(126	4)	(128	17)	(129	50)	(130	521)	(131	67)
(132	24)	(140	24)	(141	4)	(142	8)	(143	10)
(144	23)	(145	7)	(146	104)	(148	73)	(149	9)
(150	3)	(156	29)	(157	12)	(158	278)	(159	35)
(160	14)	(172	7)	(173	37)	(174	9)	(176	22)
(190	7)	(191	3)	(200	13)	(215	4)	(218	6)
(233	3)
NAME: 12C_1440.3_1274EC17_[678;
N,N-Di-(2-Hydroxyethyl)-methanamine (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 144003-10-1
RI: 1440
RT: 8.603
NUM PEAKS: 63
(70	58)	(71	6)	(72	32)	(73	1000)	(74	117)
(75	312)	(76	30)	(77	16)	(84	4)	(85	4)
(86	10)	(87	8)	(88	6)	(89	8)	(91	5)
(98	6)	(99	7)	(100	53)	(101	11)	(102	21)
(103	13)	(115	7)	(116	223)	(117	264)	(118	36)
(119	12)	(128	17)	(129	7)	(130	310)	(131	48)
(132	20)	(133	24)	(134	4)	(135	3)	(143	3)
(144	43)	(145	6)	(146	27)	(147	133)	(148	24)
(149	18)	(150	3)	(159	25)	(160	581)	(161	73)
(162	26)	(172	10)	(174	6)	(187	7)	(190	3)
(202	21)	(203	4)	(220	16)	(221	3)	(234	33)
(235	8)	(236	3)	(244	7)	(245	50)	(246	11)
(247	4)	(262	17)	(263	3)
NAME: 12C_1488.2_1274EC17_Malic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 149001-10-1
RI: 1488
RT: 9.143
NUM PEAKS: 79
(70	7)	(72	30)	(73	1000)	(74	84)	(75	146)
(76	13)	(77	12)	(78	3)	(82	5)	(83	3)
(84	47)	(87	6)	(93	5)	(99	6)	(101	77)
(102	8)	(103	13)	(105	5)	(111	3)	(115	10)
(116	12)	(117	53)	(118	6)	(119	9)	(129	10)
(131	35)	(132	6)	(133	126)	(134	17)	(135	12)
(143	21)	(144	5)	(145	5)	(146	3)	(147	505)
(148	76)	(149	48)	(150	4)	(151	6)	(171	24)
(172	4)	(173	4)	(175	48)	(176	8)	(177	13)
(185	3)	(189	63)	(190	48)	(191	40)	(192	9)
(193	3)	(203	5)	(205	3)	(217	25)	(218	6)
(219	3)	(221	12)	(222	3)	(233	112)	(234	22)
(235	8)	(245	66)	(246	12)	(247	8)	(260	3)
(263	14)	(264	4)	(265	20)	(266	4)	(305	4)
(306	7)	(307	21)	(308	9)	(309	4)	(319	5)
(320	3)	(335	26)	(336	6)	(337	4)
NAME: 12C_1565.1_1274EC17_Phenylalanine (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 157001-10-1
RI: 1565
RT: 9.777
NUM PEAKS: 49
(72	4)	(73	277)	(74	82)	(75	218)	(76	24)
(77	75)	(78	12)	(79	3)	(80	3)	(86	17)
(87	14)	(88	4)	(89	14)	(90	8)	(91	163)
(92	29)	(93	28)	(94	3)	(100	6)	(102	15)
(103	105)	(104	17)	(105	4)	(116	3)	(117	10)
(118	42)	(119	26)	(120	1000)	(121	96)	(122	3)
(130	233)	(131	38)	(132	9)	(146	460)	(147	48)
(148	19)	(149	3)	(160	3)	(161	3)	(176	11)
(177	14)	(178	3)	(194	10)	(204	37)	(205	11)
(206	3)	(222	30)	(223	5)	(237	3)
NAME: 12C_1573.9_1274EC17_[708; 2,3-Dimethylsuccinic
acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 157002-10-1
RI: 1574
RT: 9.844
NUM PEAKS: 85
(70	9)	(71	25)	(72	20)	(73	1000)	(74	85)
(75	205)	(76	13)	(77	7)	(81	5)	(83	21)
(85	16)	(87	3)	(89	9)	(95	9)	(97	45)
(98	7)	(99	17)	(101	7)	(102	3)	(103	14)
(110	3)	(111	6)	(113	9)	(115	5)	(117	49)
(119	4)	(127	5)	(131	22)	(132	3)	(133	81)
(134	12)	(135	9)	(141	5)	(143	141)	(144	17)
(145	9)	(147	442)	(148	69)	(149	88)	(150	10)
(151	4)	(157	71)	(158	11)	(161	8)	(169	5)
(171	9)	(177	11)	(184	3)	(185	5)	(189	3)
(190	5)	(191	156)	(192	27)	(193	12)	(213	16)
(217	21)	(218	3)	(220	5)	(221	15)	(222	3)
(231	47)	(232	11)	(233	7)	(243	18)	(244	3)
(245	5)	(259	4)	(265	38)	(266	10)	(267	3)
(275	128)	(276	30)	(277	11)	(287	15)	(288	3)
(289	3)	(299	3)	(305	16)	(306	6)	(307	3)
(349	5)	(350	3)	(377	20)	(378	8)	(379	3)
NAME: 12C_1581.5_1274EC17_[680; 2,3-Dimethylsuccinic
acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 158003-10-1
RI: 1582
RT: 9.903
NUM PEAKS: 109
(70	11)	(71	120)	(72	29)	(73	1000)	(74	88)
(75	251)	(76	17)	(77	11)	(81	5)	(83	4)
(85	8)	(87	6)	(89	4)	(91	37)	(92	4)
(93	3)	(95	21)	(96	4)	(97	24)	(99	11)
(101	7)	(102	3)	(103	12)	(105	4)	(113	61)
(114	5)	(115	66)	(116	10)	(117	70)	(118	7)
(119	9)	(123	11)	(127	5)	(129	38)	(130	5)
(131	40)	(132	7)	(133	80)	(134	11)	(135	9)
(141	14)	(142	3)	(143	43)	(144	7)	(145	6)
(147	493)	(148	78)	(149	95)	(150	13)	(151	6)
(157	108)	(158	18)	(159	8)	(161	3)	(163	20)
(164	3)	(169	18)	(170	3)	(171	10)	(173	4)
(175	4)	(177	3)	(185	50)	(186	9)	(187	5)
(189	12)	(190	6)	(191	10)	(197	4)	(203	5)
(204	5)	(205	4)	(207	4)	(212	4)	(213	49)
(214	8)	(215	5)	(217	37)	(218	8)	(219	6)
(221	20)	(222	5)	(223	3)	(231	62)	(232	19)
(233	10)	(243	6)	(245	6)	(259	62)	(260	16)
(261	28)	(262	6)	(275	233)	(276	57)	(277	26)
(278	4)	(287	47)	(288	11)	(289	6)	(305	11)
(306	4)	(307	4)	(333	3)	(349	36)	(350	16)
(351	8)	(377	37)	(378	13)	(379	6)
NAME: 12C_1595.8_1274EC17_[639; Proline (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 159001-10-1
RI: 1596
RT: 10.013
NUM PEAKS: 51
(70	29)	(72	85)	(73	1000)	(74	92)	(75	92)
(78	5)	(86	12)	(87	5)	(89	3)	(96	6)
(98	8)	(99	26)	(100	19)	(101	9)	(102	6)
(105	8)	(106	3)	(107	4)	(113	6)	(115	6)
(116	5)	(119	3)	(126	7)	(129	6)	(131	19)
(132	3)	(133	37)	(134	4)	(140	8)	(142	829)
(143	112)	(144	32)	(147	203)	(148	30)	(149	13)
(170	15)	(171	4)	(172	6)	(186	681)	(187	95)
(188	27)	(193	4)	(216	126)	(217	34)	(218	11)
(244	9)	(288	65)	(289	15)	(290	6)	(303	10)
(304	3)
NAME: 12C_1625.9_1274EC17_Glutamic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 163001-10-1
RI: 1626
RT: 10.245
NUM PEAKS: 104
(70	9)	(71	5)	(72	36)	(73	1000)	(74	108)
(75	342)	(76	18)	(77	8)	(82	7)	(83	9)
(84	343)	(85	26)	(86	12)	(87	8)	(88	3)
(89	5)	(95	6)	(96	3)	(98	10)	(99	4)
(100	97)	(101	19)	(102	10)	(103	11)	(112	13)
(113	11)	(114	22)	(115	21)	(116	4)	(117	23)
(118	3)	(119	7)	(126	3)	(128	392)	(129	67)
(130	31)	(131	31)	(132	23)	(133	68)	(134	10)
(140	45)	(141	7)	(142	6)	(143	6)	(144	6)
(145	5)	(146	7)	(147	263)	(148	44)	(151	3)
(154	4)	(155	4)	(156	255)	(157	45)	(158	61)
(159	3)	(160	5)	(163	4)	(172	5)	(173	6)
(174	57)	(175	7)	(186	11)	(188	4)	(189	5)
(191	3)	(198	3)	(201	3)	(202	8)	(203	6)
(204	33)	(205	7)	(206	4)	(214	10)	(215	4)
(216	6)	(218	35)	(219	10)	(220	4)	(221	12)
(229	3)	(230	117)	(231	28)	(232	13)	(245	11)
(246	695)	(247	149)	(248	63)	(249	8)	(258	19)
(259	5)	(260	3)	(273	3)	(274	6)	(276	5)
(299	4)	(320	6)	(321	3)	(348	32)	(349	10)
(350	5)	(363	15)	(364	6)	(365	3)
NAME: 12C_1770.3_1274EC17_[NA]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 177003-10-1
RI: 1770
RT: 11.356
NUM PEAKS: 52
(82	47)	(84	40)	(86	615)	(100	394)	(112	34)
(125	11)	(126	8)	(128	12)	(140	40)	(141	4)
(144	60)	(156	194)	(157	32)	(158	136)	(160	21)
(169	5)	(170	4)	(171	5)	(172	796)	(173	278)
(174	1000)	(175	157)	(176	61)	(185	40)	(187	27)
(199	262)	(200	86)	(201	27)	(202	12)	(214	38)
(215	10)	(217	14)	(230	9)	(231	5)	(239	41)
(244	157)	(245	27)	(246	50)	(247	3)	(273	21)
(274	6)	(305	4)	(329	87)	(330	206)	(331	89)
(332	34)	(345	165)	(346	64)	(347	22)	(361	16)
(362	13)	(363	5)
NAME: 12C_1794.4_1274EC17_[789; Tyramine (3TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 179002-10-1
RI: 1794
RT: 11.541
NUM PEAKS: 53
(72	9)	(73	612)	(74	57)	(75	158)	(76	8)
(86	350)	(87	23)	(88	4)	(89	93)	(90	4)
(100	127)	(101	19)	(102	38)	(105	4)	(117	19)
(118	5)	(128	6)	(129	39)	(130	48)	(131	9)
(144	6)	(146	27)	(147	4)	(148	6)	(156	12)
(160	29)	(161	4)	(167	7)	(174	1000)	(175	185)
(176	78)	(183	6)	(190	70)	(191	7)	(199	10)
(217	3)	(223	14)	(230	3)	(231	7)	(238	4)
(239	3)	(244	3)	(246	7)	(255	5)	(260	3)
(287	4)	(331	4)	(345	80)	(346	30)	(347	10)
(348	3)	(361	16)	(362	6)
NAME: 12C_1806.4_1274EC17_[944; D-Mannopyranose (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 181005-10-1
RI: 1806
RT: 11.634
NUM PEAKS: 148
(70	12)	(72	7)	(73	1000)	(74	88)	(75	73)
(81	23)	(83	24)	(87	9)	(89	28)	(93	10)
(94	5)	(95	4)	(96	7)	(97	26)	(98	5)
(103	56)	(105	10)	(106	8)	(108	4)	(109	5)
(110	3)	(111	15)	(112	3)	(116	3)	(117	81)
(118	6)	(120	4)	(123	4)	(125	13)	(129	109)
(130	20)	(131	35)	(132	5)	(133	56)	(134	8)
(137	4)	(143	23)	(145	7)	(147	201)	(148	42)
(149	27)	(150	5)	(152	6)	(153	3)	(157	17)
(161	5)	(165	4)	(166	4)	(169	7)	(170	3)
(171	5)	(175	10)	(187	3)	(189	56)	(190	19)
(191	567)	(192	97)	(193	40)	(194	15)	(203	22)
(204	839)	(205	159)	(206	66)	(207	14)	(209	5)
(210	5)	(217	141)	(218	37)	(219	16)	(220	6)
(221	8)	(222	8)	(223	6)	(230	5)	(231	22)
(232	5)	(233	6)	(234	4)	(237	18)	(238	7)
(243	13)	(244	3)	(245	4)	(250	4)	(252	3)
(253	3)	(258	3)	(259	4)	(264	3)	(265	8)
(271	6)	(272	3)	(279	7)	(284	3)	(290	3)
(291	10)	(292	6)	(298	3)	(305	15)	(306	8)
(307	4)	(312	13)	(317	8)	(319	3)	(323	5)
(325	4)	(327	3)	(333	3)	(345	13)	(346	3)
(367	5)	(368	8)	(369	4)	(370	5)	(384	3)
(393	7)	(394	5)	(397	4)	(398	3)	(403	4)
(404	4)	(413	4)	(423	6)	(426	4)	(434	6)
(435	10)	(437	4)	(438	5)	(439	3)	(458	6)
(463	5)	(473	4)	(474	4)	(475	4)	(479	3)
(485	8)	(489	3)	(490	4)	(493	4)	(498	5)
(519	3)	(526	5)	(527	5)	(541	3)	(549	5)
(553	4)	(560	4)	(570	4)
NAME: 12C_1868.5_1274EC17_[826; beta-[[(5-methyl-2-
thienyl)methylene]amino]-benzeneacetic acid methyl ester]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 187004-10-1
RI: 1869
RT: 12.112
NUM PEAKS: 78
(70	8)	(71	7)	(72	14)	(73	962)	(74	77)
(75	59)	(80	3)	(81	9)	(85	5)	(93	4)
(95	6)	(97	3)	(98	11)	(99	5)	(101	12)
(115	3)	(116	7)	(118	3)	(119	6)	(124	4)
(125	4)	(126	3)	(131	16)	(133	46)	(135	5)
(138	4)	(139	3)	(140	3)	(141	3)	(147	102)
(148	19)	(149	11)	(151	8)	(153	72)	(154	18)
(155	6)	(165	4)	(166	5)	(167	51)	(168	9)
(169	110)	(170	71)	(171	13)	(179	4)	(181	3)
(183	6)	(184	3)	(195	8)	(197	4)	(198	3)
(204	15)	(210	5)	(211	10)	(212	10)	(213	3)
(225	4)	(226	11)	(227	6)	(239	20)	(240	9)
(241	1000)	(242	248)	(243	96)	(244	13)	(267	13)
(268	4)	(269	4)	(284	4)	(315	6)	(341	3)
(343	3)	(356	6)	(374	3)	(431	18)	(432	9)
(433	4)	(446	5)	(447	3)
NAME: 12C_1877.4_1274EC17_alpha-D-Methylglucopyranoside
(4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 188006-10-1
RI: 1877
RT: 12.180
NUM PEAKS: 207
(70	203)	(73	1000)	(74	100)	(81	19)	(85	13)
(87	16)	(89	35)	(90	6)	(98	7)	(100	16)
(101	40)	(107	5)	(109	8)	(113	9)	(116	23)
(117	30)	(118	6)	(119	7)	(124	4)	(125	4)
(131	41)	(133	338)	(134	37)	(135	9)	(136	4)
(143	14)	(144	4)	(146	41)	(152	3)	(155	10)
(159	19)	(163	12)	(164	4)	(166	4)	(177	5)
(183	10)	(184	3)	(185	6)	(189	14)	(190	12)
(191	35)	(192	5)	(193	6)	(197	5)	(203	24)
(204	500)	(206	34)	(207	6)	(208	6)	(209	4)
(213	7)	(215	5)	(217	66)	(218	23)	(219	10)
(222	5)	(227	4)	(228	4)	(231	15)	(233	12)
(234	6)	(236	2)	(237	2)	(239	3)	(243	8)
(244	5)	(245	4)	(247	6)	(250	4)	(251	4)
(253	2)	(255	3)	(256	4)	(261	4)	(265	7)
(266	5)	(270	3)	(271	7)	(272	5)	(273	3)
(274	3)	(280	3)	(286	7)	(287	9)	(288	6)
(289	5)	(290	18)	(291	14)	(293	4)	(295	3)
(296	6)	(297	4)	(298	7)	(299	20)	(303	9)
(305	10)	(306	10)	(313	6)	(314	5)	(315	6)
(317	12)	(318	4)	(324	4)	(325	6)	(327	3)
(332	5)	(333	6)	(334	3)	(335	5)	(336	3)
(337	6)	(338	3)	(341	4)	(345	4)	(349	4)
(353	4)	(361	7)	(371	3)	(372	2)	(374	3)
(376	3)	(377	6)	(381	3)	(382	3)	(385	2)
(386	7)	(387	4)	(388	5)	(391	5)	(393	4)
(396	4)	(399	4)	(400	3)	(405	3)	(408	3)
(409	4)	(412	3)	(413	3)	(414	6)	(415	5)
(429	3)	(430	4)	(431	3)	(436	4)	(437	9)
(438	8)	(439	4)	(446	4)	(448	4)	(450	2)
(451	5)	(454	3)	(456	3)	(457	4)	(461	2)
(464	5)	(469	6)	(472	4)	(473	5)	(476	4)
(477	3)	(478	3)	(480	4)	(482	6)	(485	3)
(486	5)	(489	5)	(490	5)	(491	4)	(495	5)
(496	5)	(497	4)	(501	7)	(503	6)	(507	5)
(508	3)	(510	4)	(511	6)	(514	6)	(515	5)
(517	5)	(518	3)	(521	6)	(524	4)	(526	3)
(529	7)	(533	4)	(535	3)	(536	3)	(538	4)
(539	5)	(541	4)	(547	6)	(548	3)	(549	3)
(553	3)	(557	4)	(559	3)	(563	4)	(565	2)
(567	2)	(568	2)	(569	2)	(574	2)	(576	2)
(578	2)	(584	2)
NAME: 12C_1889.9_1274EC17_Glucose methoxyamine (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 189002-10-1
RI: 1890
RT: 12.276
NUM PEAKS: 137
(70	5)	(71	6)	(72	20)	(73	1000)	(83	24)
(86	6)	(89	55)	(98	3)	(99	6)	(100	19)
(101	20)	(102	9)	(103	143)	(104	7)	(105	24)
(110	4)	(111	3)	(112	3)	(113	6)	(114	16)
(115	6)	(117	112)	(126	2)	(127	5)	(128	7)
(129	168)	(131	30)	(133	96)	(134	10)	(140	2)
(141	3)	(142	9)	(143	20)	(144	3)	(145	6)
(147	426)	(148	69)	(154	2)	(155	2)	(156	2)
(157	150)	(158	27)	(159	10)	(160	222)	(161	41)
(162	9)	(168	3)	(169	3)	(170	2)	(171	1)
(172	6)	(173	7)	(174	12)	(184	1)	(185	2)
(186	6)	(187	3)	(188	2)	(189	43)	(190	11)
(196	1)	(198	2)	(200	5)	(201	12)	(202	4)
(203	6)	(205	274)	(206	54)	(207	22)	(214	2)
(215	4)	(216	12)	(217	141)	(218	22)	(221	5)
(222	2)	(228	2)	(229	39)	(230	14)	(231	16)
(232	8)	(233	11)	(234	6)	(235	2)	(240	3)
(241	1)	(242	2)	(243	3)	(244	6)	(245	3)
(246	6)	(247	3)	(248	2)	(254	1)	(255	1)
(256	3)	(257	2)	(259	2)	(260	2)	(261	2)
(262	7)	(263	2)	(268	2)	(269	3)	(270	3)
(271	1)	(272	1)	(274	7)	(275	3)	(276	2)
(277	7)	(278	3)	(279	1)	(291	12)	(300	4)
(302	1)	(305	9)	(306	4)	(307	7)	(318	7)
(319	253)	(320	81)	(321	38)	(322	8)	(323	2)
(330	1)	(332	1)	(333	1)	(343	2)	(344	2)
(364	4)	(365	3)	(366	1)	(374	3)	(375	1)
(376	2)	(464	1)
NAME: 12C_1909.6_1274EC17_Glucose methoxyamine {BP} (5TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 191001-10-1
RI: 1910
RT: 12.415
NUM PEAKS: 65
(72	6)	(73	1000)	(74	77)	(75	66)	(76	3)
(89	62)	(90	3)	(91	3)	(101	11)	(103	186)
(104	17)	(105	23)	(116	4)	(117	84)	(118	7)
(119	8)	(129	127)	(130	8)	(131	23)	(133	83)
(134	10)	(135	6)	(143	12)	(145	3)	(147	304)
(148	42)	(149	28)	(150	3)	(157	97)	(158	11)
(159	8)	(160	134)	(161	27)	(162	7)	(163	12)
(177	6)	(189	30)	(190	24)	(191	15)	(201	6)
(203	3)	(204	24)	(205	195)	(206	41)	(207	21)
(214	3)	(217	86)	(218	16)	(219	6)	(221	6)
(229	27)	(233	16)	(234	4)	(235	6)	(243	3)
(277	9)	(278	5)	(291	7)	(300	3)	(305	4)
(307	5)	(319	183)	(320	57)	(321	26)	(322	5)
NAME: 12C_1915.4_1274EC17_Lysine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 192003-10-1
RI: 1915
RT: 12.451
NUM PEAKS: 122
(70	11)	(71	10)	(72	19)	(73	1000)	(74	110)
(75	73)	(76	5)	(77	3)	(82	20)	(83	5)
(84	36)	(85	15)	(86	123)	(87	16)	(88	57)
(89	6)	(90	4)	(94	5)	(97	3)	(98	11)
(99	10)	(100	115)	(101	17)	(102	37)	(103	13)
(104	3)	(110	4)	(112	32)	(113	10)	(114	34)
(115	36)	(116	16)	(117	22)	(118	5)	(119	5)
(124	3)	(126	15)	(127	4)	(128	157)	(129	24)
(130	51)	(131	32)	(132	23)	(133	31)	(134	6)
(135	3)	(138	3)	(139	3)	(140	31)	(141	8)
(142	21)	(143	5)	(144	7)	(145	3)	(146	30)
(147	98)	(148	20)	(149	10)	(150	3)	(151	10)
(152	3)	(154	36)	(155	19)	(156	540)	(157	80)
(158	34)	(159	5)	(160	11)	(161	3)	(162	3)
(166	7)	(167	4)	(168	7)	(170	5)	(172	20)
(173	5)	(174	501)	(175	94)	(176	43)	(177	5)
(179	11)	(184	5)	(186	14)	(187	4)	(188	6)
(189	4)	(191	11)	(200	55)	(201	12)	(202	17)
(203	4)	(204	3)	(212	4)	(213	4)	(214	15)
(215	7)	(216	8)	(218	19)	(219	8)	(220	5)
(228	31)	(229	9)	(230	118)	(231	26)	(232	12)
(240	3)	(244	3)	(255	3)	(258	6)	(272	6)
(273	8)	(274	4)	(317	110)	(318	39)	(319	15)
(320	3)	(329	11)	(330	5)	(419	3)	(434	12)
(435	7)	(436	3)
NAME: 12C_1938.9_1274EC17_Tyrosine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 194002-10-1
RI: 1939
RT: 12.600
NUM PEAKS: 79
(70	4)	(72	18)	(73	1000)	(74	94)	(75	108)
(76	7)	(77	9)	(78	4)	(79	3)	(82	4)
(84	4)	(86	10)	(87	8)	(89	9)	(90	7)
(91	17)	(100	198)	(101	26)	(102	12)	(103	15)
(104	4)	(105	10)	(115	9)	(116	4)	(117	14)
(118	8)	(119	9)	(130	22)	(131	30)	(132	26)
(133	32)	(134	7)	(135	11)	(144	3)	(145	4)
(146	11)	(147	267)	(148	47)	(149	41)	(150	6)
(151	5)	(158	3)	(159	3)	(160	7)	(161	5)
(162	3)	(163	22)	(164	8)	(165	12)	(174	7)
(175	5)	(176	7)	(177	7)	(179	122)	(180	28)
(181	8)	(190	5)	(192	16)	(193	6)	(203	5)
(207	7)	(208	7)	(218	883)	(219	179)	(220	79)
(221	10)	(223	3)	(265	9)	(266	3)	(279	4)
(280	68)	(281	18)	(282	6)	(292	3)	(354	14)
(355	7)	(356	4)	(382	8)	(383	3)
NAME: 12C_2023.7_1274EC17_[680; Glycerol-2-phosphate (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 203004-10-1
RI: 2024
RT: 13.138
NUM PEAKS: 93
(70	7)	(72	22)	(73	1000)	(74	84)	(75	188)
(76	13)	(77	20)	(86	5)	(88	14)	(89	11)
(90	3)	(95	16)	(99	11)	(101	15)	(103	22)
(105	7)	(111	10)	(113	15)	(114	4)	(115	13)
(121	5)	(125	4)	(126	5)	(127	11)	(130	8)
(131	16)	(133	86)	(134	11)	(135	23)	(137	12)
(141	9)	(142	10)	(143	11)	(147	254)	(148	39)
(149	32)	(150	5)	(151	6)	(153	10)	(155	11)
(160	7)	(161	5)	(163	3)	(167	9)	(168	11)
(169	138)	(170	24)	(171	22)	(177	3)	(179	9)
(181	11)	(183	8)	(184	27)	(185	9)	(186	3)
(193	10)	(195	12)	(197	3)	(198	4)	(200	5)
(207	14)	(208	5)	(211	102)	(212	19)	(213	9)
(215	9)	(225	13)	(227	34)	(228	7)	(229	4)
(241	7)	(242	3)	(243	203)	(244	46)	(245	23)
(253	7)	(256	3)	(257	7)	(258	115)	(259	32)
(260	13)	(285	4)	(297	58)	(298	14)	(299	107)
(300	31)	(301	16)	(302	4)	(315	93)	(316	25)
(317	11)	(370	4)	(485	5)
NAME: 12C_2029.2_1274EC17_[910; 9-(Z)-Hexadecenoic
acid (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 203002-10-1
RI: 2029
RT: 13.173
NUM PEAKS: 136
(70	37)	(71	26)	(72	39)	(73	715)	(74	83)
(75	1000)	(76	70)	(77	71)	(78	12)	(79	85)
(80	34)	(81	177)	(82	84)	(83	121)	(84	171)
(85	34)	(86	11)	(87	6)	(88	5)	(89	25)
(90	3)	(91	37)	(92	12)	(93	53)	(94	30)
(95	124)	(96	197)	(97	108)	(98	143)	(99	33)
(100	3)	(101	10)	(102	6)	(103	3)	(105	33)
(106	7)	(107	26)	(108	18)	(109	64)	(110	74)
(111	48)	(112	29)	(113	7)	(115	6)	(116	60)
(117	697)	(118	68)	(119	52)	(120	8)	(121	30)
(122	12)	(123	52)	(124	32)	(125	16)	(126	6)
(127	7)	(128	5)	(129	533)	(130	66)	(131	109)
(132	124)	(133	44)	(134	26)	(135	19)	(136	9)
(137	39)	(138	33)	(139	13)	(140	4)	(141	14)
(142	6)	(143	36)	(144	7)	(145	211)	(146	28)
(148	11)	(149	6)	(150	4)	(151	24)	(152	70)
(153	13)	(154	4)	(155	29)	(156	9)	(157	16)
(158	7)	(159	18)	(161	7)	(162	4)	(163	4)
(165	14)	(166	13)	(167	4)	(169	3)	(170	6)
(171	25)	(172	10)	(173	12)	(174	4)	(175	3)
(179	6)	(180	5)	(183	16)	(185	49)	(186	12)
(187	10)	(188	5)	(192	9)	(193	11)	(194	48)
(195	7)	(199	62)	(200	12)	(201	12)	(202	3)
(207	4)	(208	7)	(213	12)	(214	3)	(215	4)
(218	3)	(227	7)	(229	8)	(230	3)	(236	32)
(237	7)	(241	4)	(255	3)	(267	4)	(283	4)
(310	4)	(311	136)	(312	39)	(313	9)	(326	15)
(327	5)
NAME: 12C_1675.0_1274EC11_[877; Pyrophosphoric acid (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 168004-10-1
RI: 1675
RT: 10.627
NUM PEAKS: 96
(70	7)	(71	12)	(72	46)	(73	1000)	(74	92)
(75	44)	(83	12)	(85	8)	(87	3)	(89	6)
(91	4)	(95	6)	(97	7)	(98	3)	(99	5)
(100	6)	(103	21)	(104	5)	(107	5)	(111	4)
(114	3)	(115	9)	(119	10)	(121	14)	(125	3)
(127	21)	(131	6)	(133	61)	(134	7)	(135	43)
(136	4)	(137	11)	(139	4)	(146	13)	(151	9)
(165	8)	(167	5)	(177	5)	(179	5)	(180	3)
(181	10)	(187	3)	(189	5)	(191	24)	(192	7)
(193	48)	(194	7)	(195	28)	(196	4)	(197	6)
(205	5)	(207	57)	(208	12)	(209	10)	(211	10)
(212	3)	(217	17)	(218	5)	(225	13)	(226	3)
(230	3)	(254	3)	(255	7)	(257	4)	(267	3)
(269	12)	(270	3)	(273	3)	(283	16)	(284	6)
(285	26)	(286	6)	(297	4)	(299	74)	(300	18)
(301	8)	(313	6)	(314	7)	(315	3)	(362	3)
(363	24)	(364	7)	(365	4)	(435	4)	(436	4)
(449	5)	(450	55)	(451	369)	(452	150)	(453	80)
(454	21)	(455	6)	(465	5)	(466	35)	(467	15)
(468	9)
NAME: 12C_1673.8_1191EC10_Homocysteine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 167001-10-1
RI: 1674
RT: 10.561
NUM PEAKS: 223
(70	16)	(72	171)	(75	990)	(76	88)	(77	1000)
(78	54)	(79	20)	(82	133)	(84	120)	(88	18)
(89	233)	(90	28)	(91	61)	(92	38)	(93	136)
(94	11)	(95	104)	(97	29)	(98	463)	(99	39)
(101	48)	(102	26)	(103	326)	(104	38)	(105	44)
(106	5)	(107	10)	(111	21)	(114	105)	(119	83)
(120	9)	(121	19)	(122	13)	(124	16)	(125	15)
(127	136)	(128	510)	(129	16)	(130	63)	(137	15)
(139	17)	(142	13)	(144	40)	(146	159)	(155	29)
(156	89)	(157	39)	(161	5)	(162	23)	(165	19)
(166	4)	(167	8)	(171	49)	(176	6)	(183	14)
(184	22)	(185	22)	(187	33)	(193	22)	(200	14)
(201	4)	(202	21)	(203	14)	(212	21)	(214	5)
(224	6)	(228	4)	(229	18)	(230	19)	(234	191)
(235	42)	(236	18)	(241	5)	(244	12)	(250	10)
(257	10)	(261	10)	(262	14)	(265	6)	(266	7)
(267	7)	(268	23)	(271	30)	(280	5)	(281	4)
(283	11)	(291	4)	(293	4)	(294	6)	(295	10)
(298	6)	(308	19)	(309	4)	(312	5)	(314	38)
(315	12)	(316	17)	(318	9)	(319	18)	(320	9)
(322	12)	(325	10)	(334	19)	(335	8)	(337	16)
(338	7)	(340	10)	(345	10)	(346	22)	(348	6)
(349	4)	(350	17)	(351	14)	(352	9)	(353	8)
(368	4)	(370	9)	(371	13)	(372	5)	(381	5)
(383	10)	(384	4)	(386	4)	(388	5)	(391	6)
(392	10)	(393	10)	(394	12)	(395	15)	(396	3)
(399	3)	(401	7)	(402	6)	(403	5)	(416	6)
(417	5)	(418	11)	(423	6)	(427	6)	(431	7)
(432	13)	(433	7)	(434	6)	(435	6)	(438	11)
(442	5)	(444	9)	(445	11)	(446	6)	(448	8)
(456	5)	(457	16)	(458	12)	(459	7)	(460	7)
(461	10)	(464	14)	(471	4)	(472	10)	(473	10)
(475	5)	(476	5)	(477	4)	(478	18)	(480	6)
(481	7)	(482	3)	(483	16)	(487	12)	(488	4)
(491	17)	(492	12)	(494	8)	(495	11)	(496	4)
(497	4)	(498	7)	(500	8)	(501	10)	(502	9)
(504	8)	(505	19)	(510	8)	(511	5)	(512	6)
(514	4)	(515	8)	(517	13)	(518	3)	(520	8)
(521	16)	(522	10)	(523	4)	(525	6)	(526	5)
(527	6)	(528	10)	(532	7)	(533	6)	(535	7)
(536	8)	(539	7)	(546	6)	(547	7)	(549	3)
(550	5)	(551	7)	(553	6)	(554	7)	(555	10)
(556	3)	(557	6)	(559	4)	(563	5)	(566	4)
(567	7)	(568	7)	(573	6)	(575	3)	(576	3)
(581	5)	(585	3)	(593	3)
NAME: 12C_1522.3_1313EC36_Methionine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 152001-10-1
RI: 1522
RT: 8.924
NUM PEAKS: 108
(73	999)	(78	21)	(79	29)	(93	23)	(108	5)
(122	4)	(128	997)	(129	132)	(166	10)	(176	1000)
(177	142)	(178	78)	(182	7)	(209	8)	(225	7)
(226	9)	(229	7)	(238	8)	(241	3)	(249	5)
(250	53)	(251	13)	(252	7)	(269	8)	(270	6)
(288	6)	(290	10)	(293	55)	(295	12)	(297	5)
(298	8)	(300	4)	(303	3)	(312	6)	(313	10)
(314	4)	(315	8)	(317	4)	(324	3)	(345	8)
(354	7)	(367	5)	(368	8)	(369	6)	(370	4)
(371	8)	(374	6)	(379	5)	(380	3)	(381	9)
(382	6)	(383	7)	(386	4)	(387	5)	(388	9)
(389	4)	(398	6)	(400	3)	(404	3)	(405	3)
(406	7)	(410	4)	(419	5)	(420	5)	(421	9)
(423	3)	(424	4)	(426	6)	(432	4)	(433	7)
(434	7)	(435	4)	(439	5)	(444	6)	(452	8)
(457	6)	(461	7)	(462	10)	(466	4)	(467	6)
(472	5)	(478	6)	(479	5)	(480	4)	(484	7)
(485	7)	(489	4)	(491	4)	(492	5)	(493	4)
(496	4)	(497	7)	(500	7)	(501	4)	(509	5)
(513	5)	(516	3)	(517	4)	(520	3)	(524	4)
(526	6)	(532	4)	(544	5)	(545	3)	(548	10)
(555	5)	(559	4)	(560	4)
NAME: 12C_1560.7_1191EC08_Cysteine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 156002-10-1
RI: 1561
RT: 9.691
NUM PEAKS: 49
(72	25)	(73	1000)	(74	66)	(75	68)	(86	15)
(89	7)	(95	3)	(98	3)	(99	3)	(100	171)
(101	25)	(102	5)	(105	9)	(114	5)	(115	20)
(116	44)	(117	28)	(129	9)	(131	9)	(132	60)
(133	32)	(134	8)	(138	4)	(144	5)	(147	94)
(148	30)	(149	14)	(155	10)	(158	4)	(159	3)
(163	4)	(174	28)	(203	4)	(204	6)	(205	3)
(212	3)	(218	166)	(219	33)	(220	184)	(221	40)
(222	22)	(232	5)	(243	3)	(246	3)	(247	4)
(257	3)	(294	7)	(295	3)	(322	3)
NAME: 12C_1281.5_1313EC36_Ethanolamine (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer |RI: 1282 |RI: 1282
CASNO: 128002-10-1
RI: 1282
RT: 6.152
SOURCE: C: \KOPKA\AMDIS32\LIB\File2.msp
NUM PEAKS: 25
(72	19)	(73	1000)	(74	79)	(75	133)	(86	276)
(87	20)	(88	19)	(100	284)	(101	33)	(102	25)
(103	26)	(114	30)	(117	30)	(130	53)	(131	45)
(133	83)	(134	8)	(144	24)	(148	14)	(158	7)
(172	10)	(174	945)	(175	165)	(176	57)	(188	8)
NAME: 12C_1364.2_1313EC11_Uracil (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 136001-10-1
RI: 1364
RT: 7.160
NUM PEAKS: 30
(72	155)	(73	836)	(74	77)	(86	38)	(96	27)
(98	37)	(99	1000)	(100	270)	(101	91)	(103	22)
(105	25)	(109	39)	(113	231)	(114	21)	(117	37)
(126	260)	(127	37)	(131	109)	(133	50)	(147	605)
(148	91)	(153	26)	(169	32)	(239	24)	(241	624)
(242	130)	(243	43)	(255	318)	(256	270)	(257	64)
NAME: 12C_1372.9_1313EC75_Fumaric acid (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 137001-10-1
RI: 1373
RT: 7.260
NUM PEAKS: 37
(72	44)	(73	1000)	(74	116)	(75	637)	(77	32)
(80	12)	(82	49)	(83	207)	(84	81)	(111	12)
(112	19)	(115	105)	(117	23)	(127	62)	(128	21)
(133	150)	(134	22)	(135	32)	(143	183)	(144	26)
(147	940)	(148	150)	(149	114)	(155	73)	(156	29)
(157	37)	(171	21)	(184	23)	(199	16)	(207	20)
(215	16)	(217	43)	(242	12)	(245	650)	(246	139)
(247	70)	(259	29)
NAME: 12C_1450.0_1313EC75_[690; N,N-Di-(2-Hydroxyethyl)-
methanamine (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 144007-10-1
RI: 1450
RT: 8.1600
NUM PEAKS: 162
(70	5)	(71	5)	(72	37)	(73	1000)	(74	118)
(75	311)	(76	37)	(77	19)	(81	2)	(83	1)
(84	3)	(87	19)	(89	20)	(90	2)	(91	3)
(92	3)	(93	1)	(97	5)	(98	3)	(100	46)
(101	17)	(102	17)	(103	30)	(104	8)	(105	12)
(110	4)	(114	7)	(115	25)	(116	110)	(117	232)
(118	25)	(119	26)	(120	3)	(122	1)	(123	2)
(125	9)	(128	15)	(129	5)	(130	164)	(131	56)
(132	18)	(133	43)	(134	6)	(135	4)	(136	2)
(137	4)	(143	1)	(144	27)	(146	12)	(147	128)
(148	23)	(149	26)	(150	5)	(151	6)	(154	10)
(157	21)	(158	6)	(159	11)	(160	270)	(161	38)
(162	6)	(163	43)	(164	7)	(165	3)	(169	2)
(170	6)	(172	8)	(174	2)	(175	9)	(177	1)
(180	3)	(185	1)	(187	1)	(188	4)	(189	3)
(200	1)	(201	10)	(202	5)	(204	1)	(205	8)
(207	2)	(211	6)	(212	6)	(215	7)	(217	2)
(220	3)	(221	1)	(228	2)	(232	7)	(234	9)
(236	5)	(245	19)	(246	6)	(247	5)	(248	5)
(253	2)	(254	3)	(256	1)	(257	2)	(260	3)
(262	7)	(264	3)	(277	2)	(278	6)	(287	3)
(288	4)	(290	2)	(300	2)	(301	5)	(302	7)
(308	1)	(319	1)	(320	9)	(321	3)	(322	4)
(335	1)	(336	2)	(353	4)	(354	4)	(369	3)
(376	2)	(387	3)	(404	1)	(407	1)	(410	5)
(411	2)	(415	3)	(421	3)	(422	5)	(427	6)
(430	3)	(435	3)	(438	3)	(441	2)	(449	1)
(464	3)	(467	3)	(469	7)	(470	4)	(474	2)
(477	4)	(484	1)	(487	1)	(494	4)	(500	1)
(501	2)	(503	2)	(510	2)	(511	1)	(516	1)
(517	4)	(519	2)	(520	1)	(522	6)	(524	1)
(533	6)	(536	1)	(540	2)	(541	3)	(543	1)
(552	7)	(564	1)
NAME: 12C_1503.9_1313EC75_Erythritol (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 150002-10-1
RI: 1504
RT: 8.781
NUM PEAKS: 181
(73	1000)	(74	80)	(75	187)	(76	14)	(87	6)
(88	6)	(89	68)	(90	5)	(101	43)	(103	155)
(104	15)	(105	11)	(115	37)	(116	51)	(117	136)
(118	12)	(119	13)	(120	3)	(122	2)	(129	53)
(130	4)	(131	38)	(132	4)	(133	87)	(134	11)
(135	10)	(143	28)	(144	3)	(145	9)	(147	338)
(148	51)	(149	35)	(150	4)	(151	3)	(157	10)
(158	3)	(161	5)	(162	2)	(163	14)	(164	3)
(171	7)	(173	6)	(174	3)	(175	10)	(177	5)
(178	2)	(185	4)	(187	5)	(188	2)	(189	56)
(190	11)	(191	40)	(192	8)	(193	3)	(195	2)
(198	2)	(199	4)	(201	21)	(202	3)	(203	13)
(204	53)	(205	90)	(206	19)	(207	9)	(209	5)
(215	7)	(216	3)	(217	173)	(218	35)	(219	13)
(221	9)	(222	5)	(229	6)	(230	3)	(231	11)
(233	2)	(238	3)	(240	2)	(244	2)	(247	5)
(248	4)	(249	3)	(251	2)	(259	5)	(260	3)
(263	1)	(264	2)	(265	2)	(266	2)	(274	2)
(275	19)	(276	6)	(277	8)	(278	3)	(279	2)
(280	3)	(281	2)	(285	2)	(286	3)	(287	2)
(288	2)	(289	3)	(290	3)	(291	8)	(292	3)
(293	14)	(294	5)	(305	4)	(306	3)	(307	13)
(308	4)	(311	2)	(312	3)	(316	2)	(319	7)
(320	6)	(321	3)	(322	2)	(325	2)	(326	3)
(327	2)	(328	3)	(334	2)	(335	2)	(336	3)
(337	2)	(342	2)	(347	2)	(349	2)	(353	4)
(361	2)	(372	2)	(373	2)	(374	3)	(376	2)
(382	2)	(391	3)	(400	2)	(409	3)	(415	1)
(419	2)	(420	2)	(424	2)	(428	3)	(429	2)
(433	2)	(435	2)	(440	2)	(442	3)	(447	2)
(454	2)	(455	2)	(456	2)	(457	2)	(458	2)
(459	1)	(462	2)	(463	3)	(476	1)	(478	2)
(482	2)	(484	2)	(492	2)	(493	2)	(495	2)
(501	2)	(506	3)	(507	3)	(516	3)	(522	2)
(523	2)	(529	2)	(532	3)	(537	2)	(539	2)
(540	2)	(544	2)	(552	1)	(564	2)	(571	2)
(575	2)
NAME: 12C_1694.8_1313EC75_[746; Ribonic acid-1,4-lactone
(3TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 169001-10-1
RI: 1695
RT: 10.265
NUM PEAKS: 27
(73	1000)	(74	77)	(75	69)	(101	36)	(102	70)
(117	211)	(130	64)	(133	105)	(139	7)	(143	14)
(147	260)	(148	31)	(149	56)	(153	6)	(189	23)
(191	21)	(203	14)	(215	54)	(217	23)	(231	32)
(246	25)	(248	16)	(259	33)	(349	16)	(355	7)
(413	11)	(564	11)
NAME: 12C_1670.8_1313EC75_Arabinose methoxyamine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept.
Willmitzer |RI: 1671 |RI: 1671 |RI: 1671
CASNO: 167002-10-1
RI: 1671
RT: 10.078
SOURCE: C: \KOPKA\AMDIS32\LIB\File2.msp
NUM PEAKS: 142
(70	8)	(71	6)	(72	22)	(73	1000)	(74	88)
(75	83)	(76	4)	(82	3)	(83	3)	(84	4)
(85	7)	(86	6)	(87	8)	(88	5)	(89	56)
(90	5)	(96	1)	(99	6)	(100	27)	(101	23)
(102	10)	(103	397)	(104	37)	(105	31)	(111	2)
(112	2)	(113	5)	(114	8)	(115	9)	(116	8)
(117	43)	(118	4)	(119	8)	(125	1)	(126	2)
(127	3)	(128	4)	(129	52)	(130	11)	(131	35)
(132	5)	(133	68)	(134	8)	(136	1)	(140	2)
(141	1)	(142	5)	(143	14)	(144	3)	(145	7)
(146	1)	(147	200)	(148	31)	(149	21)	(150	2)
(151	1)	(152	1)	(154	1)	(156	1)	(157	3)
(158	5)	(159	3)	(160	40)	(161	10)	(162	2)
(163	8)	(164	1)	(165	1)	(168	9)	(169	2)
(170	4)	(171	1)	(172	6)	(173	5)	(174	7)
(175	6)	(176	1)	(177	3)	(184	1)	(186	1)
(187	1)	(188	1)	(189	44)	(190	15)	(191	16)
(192	3)	(193	1)	(198	3)	(199	1)	(200	2)
(201	3)	(203	3)	(204	18)	(205	21)	(206	4)
(207	3)	(216	5)	(217	199)	(218	41)	(219	18)
(220	2)	(221	5)	(222	1)	(223	1)	(228	1)
(230	1)	(231	3)	(232	2)	(233	15)	(234	6)
(235	1)	(240	1)	(242	3)	(243	1)	(244	1)
(248	2)	(250	1)	(256	3)	(257	2)	(258	5)
(259	1)	(260	1)	(262	5)	(263	1)	(272	1)
(274	2)	(276	1)	(277	15)	(278	5)	(279	2)
(291	3)	(292	1)	(306	3)	(307	65)	(308	19)
(309	9)	(310	1)	(330	1)	(331	1)	(332	1)
(361	1)	(362	1)
NAME: 12C_1726.7_1313EC36_Fucose methoxyamine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 173002-10-1
RI: 1727
RT: 10.513
NUM PEAKS: 58
(72	15)	(73	1000)	(74	73)	(75	131)	(83	25)
(101	11)	(103	84)	(104	13)	(105	105)	(106	11)
(115	16)	(117	495)	(118	44)	(119	15)	(131	35)
(133	70)	(147	257)	(148	47)	(149	35)	(157	19)
(158	12)	(174	29)	(176	7)	(187	14)	(190	23)
(191	19)	(203	14)	(204	13)	(205	30)	(209	11)
(211	8)	(217	99)	(218	12)	(231	12)	(242	6)
(245	39)	(246	71)	(247	11)	(255	7)	(263	6)
(267	7)	(268	11)	(276	7)	(299	7)	(318	8)
(319	19)	(320	13)	(321	7)	(378	11)	(380	9)
(407	8)	(410	7)	(437	7)	(444	10)	(493	7)
(504	8)	(519	8)	(555	6)
NAME: 12C_1784.9_1313EC75_[798; Ribonic acid (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 179001-10-1
RI: 1785
RT: 10.966
NUM PEAKS: 44
(72	16)	(73	1000)	(74	81)	(75	50)	(89	17)
(101	13)	(102	19)	(103	207)	(104	18)	(105	8)
(117	50)	(119	6)	(130	17)	(131	26)	(132	6)
(133	76)	(134	8)	(143	28)	(145	4)	(147	282)
(148	38)	(175	5)	(189	38)	(190	7)	(191	16)
(205	33)	(206	6)	(207	7)	(217	134)	(218	24)
(219	16)	(221	15)	(222	5)	(257	7)	(277	15)
(278	6)	(292	128)	(293	38)	(294	16)	(305	19)
(306	7)	(307	18)	(331	7)	(333	15)
NAME: 12C_1806.2_1313EC75_[549; 2-Keto-D-gluconic acid (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 181004-10-1
RI: 1806
RT: 11.131
NUM PEAKS: 57
(73	1000)	(74	98)	(90	8)	(102	16)	(128	11)
(131	24)	(133	40)	(134	12)	(147	160)	(159	17)
(161	12)	(162	12)	(187	131)	(188	28)	(213	15)
(215	18)	(217	126)	(218	33)	(219	23)	(245	8)
(246	10)	(254	9)	(257	56)	(265	6)	(266	11)
(268	8)	(280	9)	(285	9)	(302	9)	(303	14)
(304	8)	(313	11)	(327	12)	(352	11)	(363	11)
(365	13)	(369	8)	(399	11)	(400	8)	(401	9)
(410	7)	(437	37)	(441	10)	(475	11)	(488	13)
(494	14)	(498	11)	(499	14)	(510	10)	(522	10)
(528	15)	(536	15)	(555	8)	(563	8)	(573	4)
(593	2)	(599	2)
NAME: 12C_1842.1_1313EC75_[693; 2-Furan-2-hydroxyacetic
acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 184002-10-1
RI: 1842
RT: 11.411
NUM PEAKS: 122
(70	8)	(71	7)	(72	21)	(73	1000)	(74	90)
(75	144)	(76	10)	(77	12)	(78	1)	(79	4)
(80	12)	(81	83)	(82	6)	(83	7)	(85	11)
(87	5)	(88	4)	(89	13)	(92	2)	(93	11)
(94	7)	(95	46)	(96	11)	(97	14)	(98	19)
(99	11)	(100	5)	(101	41)	(106	2)	(107	8)
(108	2)	(109	4)	(110	3)	(111	4)	(112	11)
(113	3)	(115	6)	(117	96)	(118	7)	(119	15)
(121	5)	(122	1)	(123	6)	(124	4)	(125	12)
(126	7)	(127	8)	(131	23)	(132	5)	(133	65)
(134	10)	(135	7)	(137	5)	(138	23)	(139	13)
(140	7)	(147	191)	(148	28)	(149	19)	(150	2)
(151	7)	(152	4)	(153	49)	(154	49)	(155	19)
(166	23)	(167	55)	(168	11)	(169	860)	(170	497)
(171	86)	(172	14)	(175	5)	(179	8)	(180	1)
(181	5)	(182	8)	(183	4)	(193	2)	(194	10)
(195	23)	(196	3)	(197	2)	(199	2)	(205	18)
(206	3)	(207	2)	(209	1)	(210	10)	(211	3)
(212	3)	(227	2)	(239	10)	(240	3)	(241	28)
(242	43)	(243	14)	(255	5)	(256	2)	(257	2)
(267	1)	(268	2)	(269	17)	(270	6)	(271	4)
(283	3)	(284	26)	(285	4)	(286	2)	(313	1)
(329	12)	(330	4)	(331	2)	(358	2)	(359	13)
(360	3)	(373	1)	(374	20)	(375	7)	(376	4)
(377	1)	(390	1)
NAME: 12C_1848.6_1313EC75_[708; Glucose methoxyamine (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 185003-10-1
RI: 1849
RT: 11.461
NUM PEAKS: 137
(70	4)	(71	6)	(72	18)	(73	1000)	(74	86)
(75	120)	(76	7)	(77	6)	(82	10)	(83	4)
(84	2)	(85	8)	(86	4)	(87	6)	(88	4)
(89	83)	(90	7)	(91	4)	(92	1)	(94	1)
(99	5)	(100	16)	(101	20)	(102	8)	(103	195)
(104	20)	(105	19)	(106	3)	(111	4)	(112	2)
(113	4)	(114	4)	(115	8)	(117	71)	(118	6)
(119	9)	(120	1)	(126	3)	(127	5)	(129	104)
(130	44)	(131	23)	(133	65)	(134	8)	(135	6)
(141	2)	(142	7)	(143	13)	(144	2)	(145	9)
(146	2)	(147	109)	(148	18)	(149	21)	(150	3)
(151	2)	(152	1)	(157	195)	(158	29)	(159	13)
(160	47)	(161	44)	(162	7)	(163	48)	(164	8)
(165	4)	(168	1)	(172	4)	(174	6)	(175	4)
(176	1)	(177	5)	(178	1)	(180	2)	(182	1)
(186	2)	(187	2)	(188	2)	(189	77)	(190	15)
(191	14)	(192	2)	(193	1)	(196	1)	(198	1)
(200	1)	(202	1)	(203	7)	(204	11)	(205	49)
(206	10)	(212	1)	(214	5)	(215	3)	(216	3)
(217	47)	(218	16)	(219	15)	(220	3)	(228	2)
(229	11)	(230	5)	(231	9)	(232	4)	(233	10)
(234	2)	(235	7)	(236	1)	(237	1)	(240	1)
(243	4)	(244	50)	(245	13)	(246	7)	(247	30)
(248	7)	(249	3)	(259	3)	(260	1)	(261	1)
(262	1)	(268	1)	(270	2)	(274	1)	(275	1)
(276	1)	(278	1)	(291	1)	(302	2)	(304	2)
(305	1)	(319	27)	(320	9)	(321	4)	(322	1)
(333	1)	(337	1)
NAME: 12C_2113.2_1313EC36_[697; Ribose-5-phosphate
methoxyamine (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 211003-10-1
RI: 2113
RT: 13.210
NUM PEAKS: 16
(73	1000)	(74	94)	(89	45)	(129	96)	(133	74)
(147	155)	(157	20)	(207	19)	(211	57)	(217	123)
(299	117)	(300	41)	(315	157)	(316	50)	(317	31)
(459	18)
NAME: 12C_2225.2_1313EC36_Octadecenoic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 223003-10-1
RI: 2225
RT: 13.896
NUM PEAKS: 126
(70	45)	(71	28)	(72	42)	(73	1000)	(75	767)
(76	50)	(77	44)	(80	13)	(81	109)	(82	71)
(83	95)	(84	111)	(85	25)	(86	17)	(88	12)
(89	20)	(94	22)	(95	93)	(96	137)	(97	82)
(98	100)	(99	27)	(100	47)	(101	29)	(102	26)
(107	11)	(108	14)	(109	47)	(110	50)	(111	31)
(112	22)	(113	12)	(114	8)	(116	57)	(117	394)
(118	37)	(119	33)	(121	14)	(122	11)	(123	37)
(124	28)	(125	16)	(126	7)	(128	9)	(129	376)
(130	65)	(131	77)	(132	115)	(137	14)	(138	20)
(139	11)	(143	22)	(144	10)	(145	146)	(146	21)
(149	12)	(151	7)	(152	23)	(153	6)	(155	11)
(158	12)	(159	15)	(162	6)	(166	17)	(170	15)
(171	19)	(172	14)	(173	15)	(180	23)	(183	11)
(184	9)	(185	39)	(186	18)	(187	10)	(188	12)
(190	12)	(199	35)	(200	28)	(208	7)	(210	4)
(214	7)	(218	26)	(220	13)	(222	23)	(235	8)
(240	6)	(248	8)	(264	21)	(268	4)	(272	5)
(274	7)	(275	8)	(283	5)	(303	8)	(309	6)
(337	10)	(338	8)	(339	75)	(340	28)	(354	8)
(362	7)	(363	7)	(378	4)	(385	5)	(407	11)
(412	8)	(413	7)	(446	6)	(449	8)	(454	4)
(456	6)	(459	4)	(471	6)	(472	10)	(475	11)
(480	9)	(486	4)	(487	5)	(513	6)	(520	5)
(521	7)	(527	5)	(550	4)	(568	6)	(586	4)
(588	4)
NAME: 12C_3270.3_1313EC36_Ergosterol (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 327001-10-1
RI: 3270
RT: 19.000
NUM PEAKS: 189
(70	153)	(71	80)	(72	19)	(73	1000)	(74	107)
(75	502)	(76	64)	(77	163)	(78	39)	(79	251)
(80	30)	(81	452)	(82	78)	(83	274)	(84	26)
(85	27)	(86	10)	(87	18)	(88	9)	(89	43)
(90	11)	(91	309)	(92	39)	(93	193)	(94	32)
(95	188)	(96	24)	(97	81)	(98	15)	(99	12)
(101	30)	(102	19)	(103	43)	(104	19)	(105	224)
(106	27)	(107	133)	(108	21)	(109	130)	(110	16)
(111	33)	(113	10)	(114	4)	(115	190)	(116	50)
(117	140)	(118	44)	(119	323)	(120	38)	(121	55)
(122	8)	(123	47)	(124	9)	(125	88)	(126	18)
(127	57)	(128	242)	(129	373)	(130	87)	(131	429)
(132	69)	(133	92)	(134	14)	(135	42)	(136	8)
(137	28)	(138	5)	(139	17)	(140	6)	(141	222)
(142	142)	(143	453)	(144	272)	(145	294)	(146	57)
(147	74)	(148	11)	(149	27)	(150	9)	(151	22)
(152	55)	(153	88)	(154	60)	(155	217)	(156	88)
(157	392)	(158	128)	(159	234)	(160	41)	(161	19)
(162	5)	(163	21)	(164	11)	(165	89)	(166	43)
(167	80)	(168	64)	(169	224)	(170	80)	(171	165)
(172	41)	(173	43)	(174	9)	(175	10)	(176	6)
(177	8)	(178	26)	(179	40)	(180	24)	(181	85)
(182	60)	(183	169)	(184	53)	(185	129)	(186	31)
(187	18)	(188	4)	(189	9)	(191	11)	(192	7)
(193	22)	(194	25)	(196	51)	(197	165)	(198	57)
(199	111)	(200	23)	(201	22)	(202	7)	(205	10)
(206	5)	(207	13)	(208	8)	(209	58)	(211	228)
(212	60)	(213	83)	(214	16)	(215	7)	(219	7)
(223	39)	(224	19)	(225	49)	(226	53)	(227	43)
(228	9)	(229	5)	(238	29)	(239	55)	(240	14)
(241	6)	(247	3)	(248	3)	(251	68)	(252	33)
(253	164)	(254	37)	(255	6)	(265	21)	(266	7)
(267	13)	(268	4)	(279	12)	(280	12)	(281	8)
(293	13)	(294	6)	(295	4)	(310	5)	(323	5)
(326	10)	(327	6)	(335	6)	(336	17)	(337	227)
(338	82)	(339	18)	(343	6)	(363	317)	(364	119)
(365	21)	(377	14)	(378	79)	(379	31)	(380	5)
(467	9)	(468	53)	(469	28)	(470	8)
NAME: 12C_1580.7_1313EC75_[829; 1-Phenylethanol (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 158002-10-1
RI: 1581
RT: 9.378
NUM PEAKS: 10
(82	34)	(179	1000)	(180	165)	(181	44)	(193	105)
(194	19)	(267	71)	(268	15)	(269	6)	(284	6)
NAME: 12C_2109.7_1313EC75_[662; Ribose-5-phosphate
methoxyamine {BP} (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 211004-10-1
RI: 2110
RT: 13.188
NUM PEAKS: 47
(72	27)	(73	1000)	(74	90)	(75	151)	(77	24)
(89	42)	(98	13)	(100	40)	(101	45)	(104	8)
(105	22)	(114	12)	(115	15)	(117	75)	(119	14)
(129	122)	(130	31)	(131	42)	(132	33)	(133	69)
(135	24)	(138	7)	(143	14)	(145	21)	(147	232)
(158	31)	(160	40)	(175	5)	(189	17)	(191	16)
(195	10)	(207	13)	(211	46)	(212	13)	(217	118)
(218	29)	(219	10)	(225	13)	(299	96)	(300	31)
(301	13)	(315	143)	(316	39)	(321	8)	(357	16)
(387	9)	(403	14)
NAME: 12C_2125.3_1313EC75_[832; Dopamine (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 213003-10-1
RI: 2125
RT: 13.287
NUM PEAKS: 53
(72	18)	(73	816)	(74	58)	(75	62)	(77	7)
(86	118)	(89	9)	(96	5)	(100	38)	(102	20)
(103	20)	(104	14)	(114	9)	(115	9)	(117	58)
(128	12)	(130	23)	(131	27)	(133	29)	(139	7)
(143	13)	(147	282)	(148	40)	(161	8)	(172	13)
(174	1000)	(175	190)	(176	68)	(177	6)	(178	7)
(188	8)	(189	19)	(204	17)	(205	21)	(207	5)
(216	7)	(217	26)	(218	9)	(248	4)	(259	9)
(288	5)	(290	17)	(291	12)	(299	6)	(304	9)
(307	10)	(344	5)	(355	5)	(396	6)	(443	5)
(475	4)	(591	4)	(599	3)
NAME: 12C_2155.6_1313EC75_[795; Erythritol (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 216003-10-1
RI: 2156
RT: 13.479
NUM PEAKS: 106
(72	14)	(73	1000)	(74	86)	(80	5)	(84	7)
(86	10)	(88	22)	(93	3)	(94	3)	(100	6)
(103	163)	(104	18)	(105	12)	(107	4)	(108	3)
(114	7)	(116	19)	(117	86)	(118	9)	(119	7)
(127	5)	(128	7)	(129	46)	(130	17)	(131	16)
(132	4)	(133	46)	(134	7)	(135	5)	(140	4)
(141	6)	(142	26)	(143	15)	(144	12)	(145	3)
(146	26)	(147	239)	(148	36)	(149	27)	(150	3)
(151	3)	(155	4)	(157	27)	(158	14)	(163	3)
(168	9)	(169	9)	(172	7)	(173	16)	(174	43)
(175	7)	(179	3)	(180	4)	(181	3)	(184	3)
(189	20)	(191	12)	(196	3)	(197	14)	(198	7)
(200	11)	(201	4)	(202	3)	(203	5)	(204	17)
(205	60)	(206	14)	(207	9)	(216	4)	(217	77)
(218	19)	(219	6)	(221	12)	(228	4)	(229	25)
(230	6)	(231	3)	(232	4)	(243	9)	(256	7)
(257	7)	(259	3)	(269	4)	(311	5)	(313	4)
(314	11)	(315	7)	(319	8)	(320	3)	(339	6)
(343	4)	(344	5)	(345	26)	(346	9)	(347	4)
(357	6)	(370	5)	(371	4)	(375	5)	(429	6)
(433	3)	(435	3)	(519	10)	(520	3)	(521	3)
(523	3)
NAME: 12C_2162.3_1313EC75_[648; Ethylamine (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 216002-10-1
RI: 2162
RT: 13.521
NUM PEAKS: 54
(72	18)	(73	1000)	(74	79)	(75	51)	(86	127)
(87	17)	(89	31)	(100	88)	(101	23)	(102	17)
(103	161)	(104	15)	(106	4)	(115	7)	(117	64)
(118	9)	(129	34)	(130	20)	(132	6)	(133	39)
(134	6)	(143	9)	(157	10)	(172	25)	(173	9)
(174	283)	(175	54)	(176	20)	(185	12)	(189	17)
(190	8)	(199	5)	(200	4)	(204	13)	(205	45)
(206	10)	(207	5)	(216	10)	(217	93)	(218	19)
(219	9)	(231	4)	(241	16)	(259	6)	(267	7)
(272	16)	(287	15)	(288	6)	(305	7)	(306	3)
(307	15)	(314	11)	(315	12)	(346	5)
NAME: 12C_2168.9_1313EC75_[705; 2-Ketogluconic acid (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 217002-10-1
RI: 2169
RT: 13.563
NUM PEAKS: 52
(72	21)	(73	1000)	(74	81)	(75	70)	(79	5)
(86	63)	(87	12)	(89	11)	(100	35)	(102	10)
(103	35)	(115	6)	(116	5)	(117	26)	(129	37)
(130	16)	(131	28)	(133	34)	(134	9)	(141	30)
(142	8)	(145	4)	(147	269)	(148	43)	(149	25)
(150	5)	(156	5)	(157	17)	(167	4)	(170	4)
(172	8)	(174	104)	(175	22)	(176	8)	(189	16)
(191	41)	(192	8)	(205	17)	(207	7)	(215	11)
(217	47)	(218	13)	(257	45)	(258	12)	(303	12)
(304	7)	(319	12)	(425	3)	(436	9)	(437	40)
(438	20)	(439	9)
NAME: 12C_2180.5_1313EC75_[733; Threitol (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 218001-10-1
RI: 2181
RT: 13.637
NUM PEAKS: 128
(70	7)	(72	20)	(73	1000)	(74	89)	(75	131)
(76	9)	(77	6)	(80	8)	(81	7)	(82	7)
(83	25)	(86	11)	(87	7)	(88	6)	(89	43)
(94	4)	(95	14)	(97	4)	(98	5)	(100	11)
(101	17)	(102	8)	(103	194)	(104	18)	(105	11)
(107	7)	(109	5)	(114	9)	(115	7)	(116	20)
(117	74)	(119	8)	(125	3)	(127	5)	(128	9)
(129	40)	(130	15)	(131	22)	(132	5)	(133	51)
(134	6)	(139	5)	(140	4)	(142	32)	(144	20)
(145	7)	(146	43)	(147	222)	(148	35)	(149	25)
(150	4)	(152	4)	(155	5)	(156	5)	(157	14)
(158	29)	(159	6)	(160	8)	(163	5)	(167	5)
(168	8)	(169	9)	(172	10)	(173	24)	(174	66)
(175	12)	(176	4)	(181	7)	(183	5)	(185	10)
(186	9)	(187	5)	(188	3)	(189	18)	(190	5)
(191	10)	(195	3)	(197	26)	(198	8)	(199	3)
(200	6)	(202	3)	(203	3)	(205	38)	(206	8)
(207	6)	(215	4)	(216	6)	(217	81)	(218	20)
(219	8)	(221	9)	(223	6)	(229	14)	(230	4)
(232	6)	(243	8)	(253	4)	(255	4)	(256	7)
(268	5)	(270	3)	(271	4)	(277	4)	(287	5)
(291	3)	(295	4)	(307	5)	(313	5)	(314	12)
(315	7)	(339	7)	(340	3)	(343	5)	(344	5)
(345	40)	(346	12)	(347	4)	(370	5)	(371	3)
(375	6)	(429	6)	(430	3)	(433	4)	(518	3)
(519	8)	(523	8)	(524	4)
NAME: 12C_2245.5_1313EC75_Octadecanoic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 225002-10-1
RI: 2246
RT: 14.001
NUM PEAKS: 124
(70	33)	(71	65)	(72	50)	(73	932)	(74	104)
(75	1000)	(76	73)	(77	57)	(78	3)	(79	29)
(80	4)	(81	78)	(82	12)	(83	87)	(84	26)
(85	39)	(86	13)	(88	7)	(89	29)	(90	5)
(91	13)	(92	3)	(93	27)	(94	4)	(95	69)
(96	12)	(97	66)	(98	48)	(99	28)	(100	4)
(101	15)	(102	6)	(105	28)	(106	3)	(107	14)
(109	22)	(110	4)	(111	32)	(112	14)	(113	6)
(115	10)	(116	65)	(117	947)	(118	94)	(119	39)
(121	11)	(123	7)	(125	9)	(126	4)	(127	6)
(128	4)	(129	493)	(130	64)	(131	162)	(132	487)
(133	105)	(134	25)	(135	12)	(137	3)	(139	5)
(140	4)	(141	5)	(143	51)	(144	7)	(145	282)
(146	39)	(149	5)	(151	3)	(153	5)	(154	9)
(155	7)	(157	15)	(158	3)	(159	33)	(160	6)
(163	3)	(167	4)	(168	3)	(171	28)	(172	4)
(173	8)	(174	4)	(185	44)	(186	7)	(187	25)
(188	9)	(199	12)	(201	76)	(202	13)	(203	4)
(210	3)	(213	10)	(214	3)	(215	11)	(216	3)
(223	5)	(227	13)	(228	3)	(229	6)	(230	3)
(241	13)	(242	3)	(243	11)	(244	3)	(255	7)
(257	17)	(258	4)	(269	3)	(271	7)	(283	3)
(285	3)	(297	15)	(298	6)	(299	6)	(313	15)
(314	5)	(340	19)	(341	216)	(342	68)	(343	17)
(355	3)	(356	37)	(357	12)	(358	3)
NAME: 12C_2328.1_1313EC75_Glucose-6-phosphate
methoxyamine (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 233002-10-1
RI: 2328
RT: 14.440
NUM PEAKS: 123
(70	4)	(72	17)	(73	1000)	(74	88)	(75	83)
(76	4)	(77	10)	(82	7)	(86	6)	(87	6)
(88	3)	(89	34)	(90	3)	(99	5)	(100	12)
(101	38)	(102	11)	(104	4)	(105	24)	(106	4)
(107	3)	(113	6)	(114	10)	(115	12)	(116	16)
(119	7)	(121	3)	(127	4)	(129	69)	(130	17)
(131	27)	(132	4)	(133	65)	(134	9)	(135	16)
(137	6)	(138	3)	(141	3)	(142	5)	(143	11)
(145	7)	(147	141)	(148	22)	(149	18)	(150	3)
(151	7)	(156	3)	(157	35)	(158	9)	(159	4)
(160	94)	(161	19)	(162	4)	(163	6)	(169	4)
(173	4)	(181	8)	(189	11)	(190	3)	(191	16)
(193	10)	(195	8)	(196	3)	(197	3)	(204	17)
(205	7)	(207	16)	(208	4)	(209	3)	(210	4)
(211	43)	(212	9)	(213	5)	(215	4)	(216	6)
(217	36)	(218	9)	(219	4)	(221	3)	(225	13)
(226	3)	(227	9)	(228	6)	(229	5)	(231	7)
(243	5)	(244	3)	(246	3)	(253	4)	(268	3)
(269	5)	(274	3)	(283	4)	(285	5)	(298	10)
(299	104)	(300	30)	(301	14)	(302	3)	(313	3)
(314	7)	(315	41)	(316	12)	(317	6)	(331	13)
(332	4)	(341	6)	(342	3)	(356	6)	(357	37)
(358	12)	(359	6)	(373	3)	(385	3)	(386	30)
(387	122)	(388	47)	(389	25)	(390	7)	(470	4)
(471	12)	(472	6)	(473	3)
NAME: 12C_2383.7_1313EC75_[724; Glycerol (3TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 238002-10-1
RI: 2384
RT: 14.735
NUM PEAKS: 34
(72	16)	(73	1000)	(74	80)	(75	108)	(87	7)
(89	36)	(103	153)	(104	11)	(116	8)	(117	196)
(118	17)	(129	29)	(130	9)	(131	17)	(133	41)
(142	35)	(143	11)	(144	15)	(147	208)	(148	30)
(149	21)	(158	89)	(159	23)	(160	19)	(171	7)
(173	9)	(183	15)	(189	13)	(201	8)	(205	34)
(216	8)	(217	71)	(218	18)	(276	12)
NAME: 12C_2564.4_1313EC75_[945; Galactofuranose-6-
phosphate (7TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 256001-10-1
RI: 2564
RT: 15.695
NUM PEAKS: 263
(72	20)	(73	1000)	(74	85)	(75	90)	(76	14)
(77	12)	(79	12)	(84	17)	(86	5)	(87	6)
(88	8)	(89	47)	(90	6)	(91	7)	(92	3)
(96	5)	(98	3)	(100	9)	(101	31)	(103	102)
(105	16)	(106	9)	(107	6)	(115	12)	(116	18)
(117	28)	(119	11)	(120	5)	(121	7)	(128	7)
(129	76)	(130	17)	(131	34)	(132	8)	(133	80)
(134	15)	(135	19)	(136	3)	(137	10)	(139	3)
(142	10)	(143	10)	(144	9)	(145	9)	(146	6)
(147	160)	(148	24)	(151	5)	(153	5)	(156	8)
(157	35)	(158	10)	(159	8)	(162	7)	(163	12)
(165	3)	(166	3)	(171	4)	(172	13)	(173	17)
(174	8)	(175	8)	(176	4)	(181	9)	(185	5)
(186	6)	(188	7)	(189	14)	(190	5)	(191	17)
(195	8)	(196	6)	(197	3)	(200	7)	(201	7)
(202	8)	(203	10)	(204	16)	(205	14)	(206	6)
(207	15)	(208	6)	(210	5)	(211	34)	(212	5)
(214	7)	(216	7)	(217	50)	(218	14)	(219	4)
(220	6)	(222	5)	(223	3)	(225	15)	(226	8)
(227	10)	(228	7)	(229	5)	(230	5)	(231	6)
(232	6)	(233	6)	(235	6)	(236	4)	(239	3)
(240	4)	(241	4)	(245	5)	(249	7)	(250	4)
(251	6)	(253	4)	(259	6)	(260	5)	(264	4)
(265	6)	(266	4)	(267	8)	(268	4)	(269	9)
(270	7)	(271	4)	(273	6)	(274	6)	(275	5)
(276	6)	(281	5)	(282	5)	(283	10)	(284	8)
(285	8)	(291	3)	(292	5)	(293	4)	(295	3)
(296	5)	(298	10)	(299	92)	(300	25)	(301	17)
(302	4)	(303	3)	(305	7)	(306	5)	(307	8)
(308	4)	(312	3)	(313	7)	(314	5)	(315	38)
(316	15)	(317	9)	(318	5)	(319	5)	(320	4)
(321	6)	(324	4)	(326	4)	(327	5)	(328	5)
(331	12)	(332	9)	(333	7)	(340	5)	(341	8)
(344	3)	(346	3)	(348	4)	(349	6)	(350	7)
(353	5)	(354	3)	(355	6)	(356	10)	(357	35)
(358	14)	(359	8)	(362	5)	(363	4)	(364	3)
(365	4)	(369	6)	(370	6)	(371	7)	(372	6)
(373	6)	(377	4)	(382	3)	(384	4)	(385	7)
(386	28)	(387	115)	(388	44)	(389	28)	(390	9)
(391	5)	(393	3)	(396	5)	(400	4)	(403	6)
(404	3)	(405	6)	(408	5)	(409	4)	(413	3)
(417	7)	(418	6)	(423	5)	(427	4)	(428	3)
(442	6)	(443	3)	(444	3)	(448	7)	(449	4)
(452	3)	(457	6)	(458	8)	(459	3)	(461	5)
(471	17)	(472	7)	(473	6)	(475	3)	(483	6)
(484	3)	(485	3)	(486	5)	(487	6)	(488	4)
(490	4)	(491	4)	(492	4)	(495	7)	(496	5)
(499	3)	(500	4)	(502	3)	(509	5)	(513	7)
(514	3)	(517	6)	(520	6)	(525	4)	(526	4)
(527	5)	(528	4)	(530	7)	(531	6)	(533	3)
(538	5)	(541	3)	(545	3)	(547	4)	(548	3)
(549	3)	(550	3)	(554	4)	(560	4)	(561	4)
(564	4)	(566	4)	(572	4)
NAME: 12C_2619.2_1313EC75_[892; Sucrose (8TMS);
alpha-D-Glc-(1,2)-beta-D-
Fru]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 262001-10-1
RI: 2619
RT: 15.985
NUM PEAKS: 126
(70	4)	(71	6)	(72	15)	(73	1000)	(74	87)
(75	134)	(76	8)	(77	10)	(81	25)	(83	5)
(85	9)	(87	7)	(88	3)	(89	17)	(91	3)
(95	3)	(97	7)	(99	9)	(101	27)	(102	5)
(103	193)	(104	18)	(105	11)	(109	13)	(111	10)
(113	10)	(115	9)	(116	18)	(117	78)	(118	8)
(119	8)	(127	7)	(129	177)	(130	22)	(131	39)
(132	10)	(133	53)	(134	7)	(135	6)	(139	4)
(141	6)	(142	6)	(143	28)	(144	5)	(145	18)
(146	3)	(147	214)	(148	34)	(149	36)	(150	5)
(151	4)	(153	7)	(155	46)	(156	8)	(157	37)
(158	6)	(159	9)	(161	3)	(163	6)	(169	89)
(170	15)	(171	18)	(172	3)	(173	14)	(175	5)
(177	6)	(183	19)	(184	3)	(185	3)	(189	33)
(190	8)	(191	123)	(192	22)	(193	11)	(199	25)
(200	4)	(201	4)	(203	13)	(204	57)	(205	23)
(206	7)	(207	5)	(215	6)	(216	5)	(217	307)
(218	74)	(219	39)	(220	6)	(221	9)	(227	3)
(229	6)	(230	6)	(231	15)	(232	5)	(233	7)
(234	3)	(241	3)	(242	4)	(243	40)	(244	11)
(245	13)	(246	3)	(247	6)	(257	5)	(259	20)
(260	6)	(263	6)	(271	27)	(272	7)	(273	11)
(274	3)	(289	25)	(290	7)	(291	7)	(305	5)
(319	9)	(320	4)	(331	20)	(332	16)	(333	7)
(360	13)	(361	126)	(362	45)	(363	21)	(364	5)
(377	4)
NAME: 12C_2656.9_1313EC75_[559; Erythritol (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 266001-10-1
RI: 2657
RT: 16.186
NUM PEAKS: 42
(70	175)	(72	21)	(73	1000)	(74	83)	(75	109)
(80	19)	(81	16)	(82	45)	(83	15)	(89	44)
(98	52)	(99	122)	(100	21)	(103	162)	(113	15)
(116	16)	(117	56)	(125	36)	(127	130)	(128	21)
(129	58)	(131	29)	(133	55)	(147	201)	(148	37)
(149	29)	(155	15)	(156	16)	(169	37)	(170	18)
(171	44)	(185	29)	(189	14)	(196	25)	(217	97)
(218	25)	(238	14)	(267	27)	(268	44)	(292	50)
(298	48)	(323	21)
NAME: 12C_2733.0_1313EC75_[840; Maltose methoxyamine (8TMS);
alpha-D-Glc-
(1,4)-D-Glc]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 273002-10-1
RI: 2733
RT: 16.590
NUM PEAKS: 78
(70	3)	(72	11)	(73	1000)	(74	85)	(82	17)
(83	4)	(85	5)	(86	5)	(87	4)	(88	4)
(89	48)	(90	3)	(100	7)	(101	19)	(102	5)
(103	113)	(104	9)	(105	32)	(106	3)	(113	5)
(114	6)	(115	5)	(116	8)	(117	77)	(118	9)
(119	5)	(128	4)	(130	10)	(131	14)	(132	3)
(133	44)	(140	3)	(141	4)	(143	15)	(147	303)
(148	48)	(149	26)	(156	4)	(160	85)	(161	20)
(162	5)	(163	5)	(169	37)	(170	7)	(175	3)
(186	10)	(187	3)	(189	23)	(190	3)	(203	6)
(204	267)	(205	112)	(206	33)	(207	11)	(215	4)
(216	6)	(218	17)	(221	5)	(222	3)	(229	7)
(230	3)	(243	19)	(244	35)	(245	12)	(269	5)
(270	3)	(271	18)	(272	4)	(307	6)	(318	4)
(319	23)	(320	9)	(360	20)	(361	169)	(362	60)
(363	26)	(390	3)	(451	4)
NAME: 12C_2826.4_1313EC75_[855; Squalene]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 283001-10-1
RI: 2826
RT: 17.062
NUM PEAKS: 34
(70	112)	(79	130)	(80	53)	(81	1000)	(82	107)
(87	13)	(92	36)	(93	202)	(95	280)	(97	45)
(107	124)	(108	40)	(109	123)	(118	14)	(120	20)
(121	171)	(122	37)	(123	102)	(132	9)	(135	89)
(136	134)	(137	123)	(138	11)	(149	107)	(158	24)
(163	31)	(173	24)	(174	16)	(175	26)	(203	30)
(231	33)	(259	18)	(260	15)	(363	10)
NAME: 12C_2871.8_1313EC75_Isomaltose methoxyamine (8TMS);
alpha-D-Glc-(1,6)-
D-Glc (8TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 287001-10-1
RI: 2872
RT: 17.263
NUM PEAKS: 126
(70	5)	(71	5)	(72	15)	(73	1000)	(74	87)
(75	96)	(81	15)	(82	4)	(83	4)	(85	8)
(86	4)	(87	7)	(88	3)	(89	33)	(90	3)
(97	5)	(99	8)	(100	17)	(101	36)	(102	12)
(103	125)	(104	12)	(105	24)	(109	7)	(111	6)
(113	7)	(114	6)	(115	9)	(116	20)	(117	72)
(118	7)	(119	6)	(127	5)	(128	4)	(129	122)
(130	20)	(131	30)	(132	6)	(133	56)	(134	7)
(135	5)	(139	3)	(141	5)	(142	7)	(143	23)
(144	4)	(145	9)	(147	236)	(148	37)	(149	28)
(150	3)	(151	3)	(153	4)	(155	18)	(156	4)
(158	6)	(159	5)	(160	95)	(161	39)	(162	7)
(163	9)	(169	67)	(170	11)	(171	8)	(172	3)
(173	6)	(174	3)	(175	4)	(177	4)	(183	5)
(189	32)	(190	9)	(191	52)	(192	9)	(193	4)
(201	3)	(203	14)	(204	215)	(205	57)	(206	20)
(207	7)	(215	5)	(216	7)	(217	135)	(218	34)
(219	15)	(221	9)	(228	5)	(229	7)	(230	5)
(231	16)	(232	5)	(233	8)	(234	3)	(241	3)
(243	31)	(244	10)	(245	8)	(246	5)	(247	5)
(257	3)	(259	6)	(262	3)	(271	24)	(272	6)
(273	6)	(274	4)	(275	3)	(291	7)	(300	3)
(305	8)	(306	4)	(307	5)	(317	3)	(318	3)
(319	15)	(320	5)	(331	6)	(332	5)	(360	18)
(361	158)	(362	56)	(363	25)	(364	9)	(390	4)
(480	4)
NAME: 12C_2906.7_1313EC75_Isomaltose
methoxyamine {BP} (8TMS);
alpha-D-Glc-
(1,6)-D-Glc (8TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 291002-10-1
RI: 2907
RT: 17.418
NUM PEAKS: 64
(72	14)	(73	1000)	(74	80)	(75	86)	(81	13)
(87	7)	(89	41)	(100	18)	(101	36)	(102	11)
(103	166)	(104	15)	(105	15)	(115	7)	(117	69)
(118	8)	(129	110)	(130	17)	(131	29)	(132	6)
(133	73)	(134	9)	(143	20)	(147	235)	(148	37)
(149	28)	(155	17)	(157	19)	(160	77)	(161	41)
(163	9)	(169	65)	(170	11)	(171	6)	(173	6)
(189	29)	(190	8)	(191	51)	(192	8)	(201	5)
(203	15)	(204	212)	(205	60)	(206	19)	(216	4)
(217	106)	(218	29)	(219	13)	(221	6)	(229	7)
(233	16)	(243	29)	(244	9)	(271	22)	(273	12)
(274	4)	(305	9)	(319	14)	(331	6)	(332	4)
(360	19)	(361	152)	(362	56)	(363	27)
NAME: 12C_2811.2_1160EC39_[895; Isomaltose
methoxyamine (8TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 281001-10-1
RI: 2811
RT: 17.476
NUM PEAKS: 89
(73	1000)	(74	66)	(75	95)	(89	31)	(101	47)
(103	92)	(104	28)	(105	26)	(109	8)	(116	13)
(117	75)	(118	9)	(129	104)	(131	19)	(133	36)
(134	8)	(143	19)	(147	179)	(148	39)	(150	9)
(157	13)	(160	85)	(161	45)	(164	17)	(169	21)
(171	10)	(174	10)	(189	24)	(191	47)	(203	10)
(204	304)	(205	63)	(206	37)	(214	12)	(217	102)
(218	34)	(219	11)	(228	18)	(230	12)	(240	14)
(243	30)	(244	8)	(245	5)	(248	13)	(259	11)
(262	9)	(271	35)	(273	13)	(276	11)	(287	9)
(304	6)	(319	14)	(322	10)	(325	6)	(342	9)
(344	7)	(346	8)	(352	12)	(361	87)	(362	45)
(363	21)	(365	12)	(367	8)	(375	12)	(395	14)
(396	7)	(399	9)	(405	5)	(407	7)	(420	7)
(421	5)	(433	12)	(436	6)	(439	10)	(463	11)
(464	16)	(468	7)	(475	11)	(480	10)	(482	6)
(486	7)	(493	7)	(497	16)	(506	11)	(527	7)
(529	18)	(562	11)	(564	5)	(581	3)
NAME: 12C_2518.0_1313EC75_[644; Erythritol (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 252002-10-1
RI: 2518
RT: 15.448
NUM PEAKS: 176
(70	13)	(71	26)	(72	19)	(73	1000)	(74	84)
(75	108)	(76	5)	(77	6)	(78	3)	(79	4)
(80	8)	(81	8)	(82	13)	(83	15)	(84	14)
(85	22)	(86	8)	(87	6)	(88	3)	(89	43)
(90	4)	(91	3)	(93	3)	(94	4)	(95	9)
(96	52)	(97	23)	(98	28)	(99	11)	(100	7)
(101	15)	(102	7)	(103	197)	(104	19)	(105	13)
(106	4)	(107	9)	(108	4)	(110	4)	(111	7)
(112	6)	(113	13)	(114	8)	(115	6)	(116	7)
(117	58)	(118	6)	(119	7)	(122	5)	(123	11)
(124	3)	(125	4)	(126	6)	(127	6)	(128	16)
(129	42)	(130	6)	(131	19)	(132	3)	(133	52)
(134	7)	(135	11)	(136	6)	(138	3)	(139	3)
(140	7)	(141	7)	(142	24)	(143	13)	(144	6)
(145	4)	(147	207)	(148	32)	(149	21)	(150	5)
(151	3)	(152	4)	(153	3)	(154	6)	(155	7)
(156	99)	(157	23)	(158	11)	(159	3)	(160	5)
(161	3)	(163	6)	(166	3)	(167	5)	(168	7)
(169	4)	(170	21)	(171	4)	(172	6)	(173	36)
(174	4)	(175	4)	(177	3)	(179	3)	(180	3)
(181	6)	(182	4)	(183	5)	(184	3)	(185	3)
(186	61)	(187	11)	(188	4)	(189	19)	(190	5)
(191	8)	(192	3)	(195	3)	(196	3)	(197	4)
(198	6)	(202	4)	(203	3)	(204	13)	(205	27)
(206	6)	(207	6)	(209	4)	(213	5)	(214	51)
(215	8)	(216	5)	(217	68)	(218	14)	(219	6)
(221	5)	(224	3)	(225	13)	(226	4)	(229	3)
(230	6)	(237	6)	(244	7)	(246	4)	(253	3)
(255	3)	(258	3)	(269	3)	(270	3)	(274	6)
(275	3)	(277	3)	(287	3)	(291	3)	(299	6)
(300	3)	(307	6)	(313	7)	(319	3)	(327	4)
(343	14)	(344	6)	(345	4)	(346	10)	(347	4)
(355	4)	(356	3)	(372	3)	(373	10)	(374	11)
(375	5)	(411	3)	(414	3)	(415	15)	(416	11)
(417	9)	(444	3)	(445	16)	(446	65)	(447	28)
(448	11)
NAME: 12C_2493.1_1313EC75_[657; Erythritol (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 249001-10-1
RI: 2493
RT: 15.316
NUM PEAKS: 236
(72	14)	(73	1000)	(74	83)	(75	95)	(76	9)
(77	5)	(80	5)	(82	4)	(84	6)	(86	3)
(87	14)	(88	4)	(89	37)	(90	4)	(93	5)
(94	4)	(95	7)	(96	35)	(97	6)	(98	18)
(100	8)	(101	16)	(102	8)	(103	188)	(104	15)
(105	12)	(106	3)	(107	10)	(108	5)	(114	8)
(115	4)	(116	4)	(117	51)	(118	6)	(119	9)
(122	3)	(123	9)	(124	3)	(126	3)	(128	14)
(129	39)	(130	7)	(131	17)	(133	43)	(134	6)
(135	10)	(137	3)	(138	3)	(139	3)	(140	6)
(142	23)	(143	12)	(144	5)	(145	4)	(146	4)
(147	218)	(148	35)	(149	22)	(150	5)	(151	3)
(152	5)	(154	6)	(156	74)	(157	20)	(158	8)
(159	3)	(160	5)	(161	4)	(162	3)	(163	5)
(164	4)	(166	4)	(167	6)	(168	6)	(170	22)
(171	4)	(172	6)	(173	39)	(174	9)	(175	8)
(176	4)	(177	3)	(179	5)	(180	5)	(181	5)
(182	4)	(184	3)	(186	30)	(187	8)	(188	6)
(189	17)	(190	6)	(191	10)	(192	3)	(193	4)
(195	5)	(196	7)	(198	8)	(199	4)	(200	5)
(202	4)	(203	3)	(204	6)	(205	27)	(206	6)
(207	10)	(209	5)	(214	23)	(215	4)	(216	3)
(217	70)	(218	15)	(219	5)	(220	3)	(221	14)
(222	3)	(223	5)	(224	4)	(225	11)	(226	3)
(227	4)	(229	3)	(230	4)	(231	4)	(235	3)
(236	4)	(237	5)	(239	3)	(240	3)	(241	3)
(244	5)	(246	3)	(247	4)	(249	4)	(250	4)
(251	4)	(252	3)	(253	5)	(254	3)	(255	4)
(256	5)	(258	5)	(263	3)	(265	4)	(266	5)
(268	4)	(269	4)	(270	5)	(271	3)	(273	3)
(274	9)	(275	5)	(276	3)	(277	6)	(278	4)
(279	3)	(281	6)	(283	3)	(284	3)	(286	4)
(288	4)	(295	4)	(307	10)	(311	3)	(313	9)
(314	4)	(316	3)	(319	3)	(320	4)	(326	3)
(327	5)	(328	3)	(329	4)	(330	3)	(331	3)
(332	3)	(338	4)	(339	3)	(340	3)	(342	3)
(343	13)	(344	8)	(345	4)	(346	10)	(347	6)
(348	3)	(349	3)	(351	3)	(355	5)	(356	4)
(362	3)	(367	3)	(372	3)	(373	18)	(374	14)
(375	6)	(376	4)	(378	3)	(380	3)	(391	3)
(395	3)	(398	3)	(406	3)	(411	3)	(412	3)
(414	5)	(415	17)	(416	12)	(417	7)	(418	4)
(423	3)	(429	3)	(430	3)	(431	4)	(437	4)
(438	3)	(442	3)	(443	4)	(444	3)	(445	20)
(446	69)	(447	32)	(448	13)	(449	5)	(457	3)
(461	3)	(462	3)	(468	3)	(469	4)	(486	3)
(515	3)	(522	4)	(534	3)	(539	3)	(540	3)
(543	3)
NAME: 12C_2134.7_1274EC17_[904; Galactose methoxyamine
(5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 214003-10-1
RI: 2135
RT: 13.842
NUM PEAKS: 108
(70	5)	(72	15)	(73	1000)	(74	79)	(75	66)
(83	16)	(84	20)	(87	5)	(89	48)	(90	6)
(92	3)	(100	12)	(101	13)	(102	5)	(103	217)
(104	20)	(105	11)	(112	3)	(113	7)	(114	10)
(115	6)	(116	4)	(117	82)	(118	8)	(119	8)
(120	3)	(127	4)	(129	97)	(130	15)	(131	24)
(133	98)	(134	12)	(135	8)	(138	3)	(141	4)
(142	5)	(143	12)	(147	261)	(148	40)	(149	23)
(150	3)	(155	4)	(156	3)	(157	111)	(158	15)
(159	10)	(163	10)	(166	4)	(171	3)	(172	29)
(173	18)	(174	5)	(175	6)	(177	5)	(189	29)
(190	11)	(191	17)	(193	4)	(200	3)	(201	9)
(202	5)	(203	5)	(204	27)	(205	168)	(206	32)
(207	16)	(214	3)	(216	5)	(217	112)	(218	23)
(219	9)	(227	3)	(229	27)	(230	11)	(231	8)
(232	3)	(233	4)	(235	4)	(243	3)	(244	3)
(245	4)	(247	3)	(257	3)	(260	3)	(262	8)
(263	7)	(268	5)	(271	4)	(272	4)	(273	4)
(274	4)	(277	5)	(288	4)	(291	7)	(302	4)
(305	7)	(306	5)	(307	8)	(318	3)	(319	217)
(320	68)	(321	33)	(322	6)	(332	6)	(333	3)
(378	3)	(402	4)	(514	4)
NAME: 12C_2128.7_1274EC17_[857; Mannitol (6TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 213001-10-1
RI: 2129
RT: 13.804
NUM PEAKS: 237
(70	18)	(71	81)	(72	20)	(73	1000)	(74	82)
(75	77)	(76	6)	(77	5)	(79	3)	(80	6)
(81	13)	(82	15)	(83	59)	(84	48)	(85	60)
(86	9)	(87	6)	(88	6)	(89	52)	(90	5)
(92	3)	(93	19)	(94	6)	(95	12)	(96	4)
(97	41)	(98	8)	(99	28)	(100	7)	(101	15)
(102	5)	(103	200)	(104	21)	(105	21)	(106	5)
(110	4)	(111	25)	(112	9)	(113	21)	(114	28)
(115	9)	(116	5)	(117	71)	(118	7)	(119	12)
(120	3)	(121	3)	(123	11)	(125	16)	(126	6)
(127	17)	(128	5)	(129	103)	(130	24)	(131	25)
(133	66)	(134	10)	(135	10)	(138	4)	(139	5)
(140	5)	(141	10)	(142	9)	(143	16)	(144	5)
(146	12)	(147	261)	(148	39)	(149	29)	(150	4)
(151	4)	(152	4)	(153	5)	(154	5)	(155	10)
(156	4)	(157	112)	(158	17)	(159	6)	(160	3)
(161	4)	(162	4)	(163	14)	(164	3)	(165	3)
(167	3)	(168	5)	(169	6)	(170	6)	(171	3)
(172	8)	(173	13)	(175	5)	(176	3)	(177	5)
(180	4)	(181	5)	(182	4)	(183	3)	(184	5)
(185	4)	(186	3)	(187	3)	(188	5)	(189	29)
(190	10)	(191	21)	(192	6)	(198	6)	(200	3)
(201	5)	(202	8)	(203	7)	(204	31)	(205	167)
(206	33)	(207	14)	(210	3)	(211	4)	(214	4)
(215	6)	(216	7)	(217	116)	(218	24)	(219	11)
(220	6)	(224	3)	(228	3)	(229	26)	(230	12)
(231	9)	(232	4)	(233	4)	(238	4)	(240	4)
(242	4)	(243	5)	(244	4)	(245	3)	(246	4)
(247	3)	(248	3)	(254	4)	(255	3)	(256	3)
(257	4)	(262	34)	(263	13)	(264	5)	(266	4)
(270	3)	(271	3)	(275	3)	(277	7)	(278	6)
(280	4)	(284	3)	(288	5)	(289	3)	(290	4)
(291	9)	(292	4)	(304	4)	(305	6)	(306	3)
(307	8)	(308	5)	(309	3)	(311	3)	(312	4)
(313	3)	(318	6)	(319	227)	(320	73)	(321	31)
(322	7)	(323	4)	(330	3)	(331	5)	(332	3)
(333	4)	(334	6)	(335	4)	(336	6)	(337	4)
(338	3)	(339	4)	(340	3)	(342	3)	(344	3)
(345	3)	(347	3)	(352	4)	(358	3)	(364	4)
(368	3)	(374	4)	(376	4)	(377	3)	(380	4)
(381	3)	(386	3)	(390	3)	(391	3)	(392	3)
(393	3)	(400	3)	(401	4)	(402	5)	(404	3)
(405	3)	(407	3)	(419	3)	(436	3)	(437	3)
(446	4)	(457	3)	(459	3)	(464	3)	(466	4)
(467	3)	(476	3)	(484	3)	(485	3)	(486	3)
(488	3)	(489	3)	(500	3)	(504	3)	(508	3)
(512	3)	(513	3)	(515	3)	(516	3)	(518	3)
(528	4)	(548	3)
NAME: 12C_2217.8_1274EC17_9-(Z)-Octadecenoic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 222001-10-1
RI: 2218
RT: 14.350
NUM PEAKS: 146
(70	43)	(71	11)	(72	39)	(73	838)	(74	88)
(75	1000)	(76	67)	(77	66)	(78	11)	(79	84)
(80	36)	(81	189)	(82	96)	(83	144)	(84	190)
(85	26)	(86	9)	(87	7)	(88	6)	(89	27)
(90	3)	(91	28)	(92	9)	(93	49)	(94	34)
(95	140)	(96	230)	(97	128)	(98	156)	(99	29)
(101	10)	(102	3)	(103	3)	(105	30)	(106	8)
(107	27)	(108	22)	(109	75)	(110	86)	(111	58)
(112	31)	(113	5)	(116	27)	(117	731)	(118	73)
(119	53)	(120	8)	(121	34)	(122	11)	(123	57)
(124	37)	(125	21)	(126	6)	(128	5)	(129	552)
(130	70)	(131	105)	(132	135)	(133	56)	(134	27)
(135	17)	(136	6)	(137	41)	(138	31)	(139	11)
(140	4)	(141	3)	(142	4)	(143	38)	(144	7)
(145	243)	(146	33)	(147	35)	(148	16)	(149	13)
(150	5)	(151	26)	(152	41)	(153	7)	(155	26)
(156	7)	(157	16)	(158	8)	(159	20)	(160	3)
(161	7)	(162	4)	(163	4)	(164	4)	(165	14)
(166	23)	(167	8)	(168	3)	(169	16)	(170	9)
(171	26)	(172	10)	(173	11)	(174	5)	(175	4)
(179	6)	(180	34)	(181	6)	(183	21)	(184	6)
(185	59)	(186	14)	(187	11)	(188	5)	(193	4)
(194	5)	(199	80)	(200	14)	(201	13)	(206	3)
(207	8)	(208	3)	(213	11)	(214	3)	(217	14)
(218	7)	(220	10)	(221	10)	(222	44)	(223	9)
(227	4)	(235	5)	(236	7)	(241	8)	(246	4)
(255	3)	(257	5)	(258	3)	(264	34)	(265	8)
(272	4)	(294	4)	(295	9)	(296	3)	(311	3)
(338	3)	(339	112)	(340	40)	(341	9)	(354	14)
(355	5)
NAME: 12C_2278.6_1274EC17_[583; Erythritol (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 228001-10-1
RI: 2279
RT: 14.672
NUM PEAKS: 235
(70	4)	(71	45)	(72	28)	(73	1000)	(74	86)
(75	49)	(77	27)	(78	15)	(79	33)	(80	21)
(81	24)	(85	15)	(87	9)	(89	27)	(91	32)
(92	21)	(93	66)	(94	12)	(98	5)	(100	9)
(101	6)	(102	3)	(103	77)	(105	24)	(113	5)
(114	8)	(117	74)	(122	9)	(126	10)	(128	10)
(129	20)	(131	17)	(133	131)	(134	61)	(137	3)
(139	6)	(140	7)	(142	9)	(143	6)	(144	5)
(145	4)	(147	194)	(148	40)	(149	18)	(150	9)
(151	9)	(152	9)	(153	6)	(154	3)	(157	16)
(158	5)	(159	8)	(163	6)	(164	3)	(165	7)
(168	7)	(170	5)	(172	12)	(173	12)	(176	3)
(180	4)	(183	12)	(186	13)	(188	5)	(189	21)
(190	19)	(191	12)	(194	7)	(197	4)	(199	11)
(201	34)	(202	15)	(204	13)	(205	45)	(206	11)
(212	8)	(213	3)	(214	21)	(215	7)	(216	8)
(217	58)	(218	19)	(219	4)	(222	3)	(224	5)
(226	15)	(227	7)	(229	9)	(230	4)	(231	6)
(233	7)	(234	15)	(235	8)	(236	4)	(241	6)
(243	4)	(244	9)	(245	7)	(246	24)	(247	8)
(248	6)	(251	3)	(252	6)	(254	13)	(256	5)
(257	4)	(258	4)	(260	11)	(265	5)	(266	7)
(267	4)	(268	12)	(269	11)	(270	5)	(274	3)
(275	9)	(278	7)	(282	4)	(284	10)	(285	4)
(286	9)	(287	4)	(288	3)	(289	8)	(290	149)
(291	42)	(292	18)	(293	10)	(294	11)	(295	3)
(296	6)	(301	5)	(306	3)	(307	4)	(308	5)
(310	5)	(315	5)	(316	6)	(317	5)	(319	36)
(320	15)	(325	6)	(327	4)	(331	8)	(335	3)
(336	5)	(346	5)	(347	9)	(348	5)	(352	5)
(354	6)	(355	7)	(356	4)	(359	4)	(360	5)
(361	3)	(364	6)	(365	8)	(367	8)	(368	4)
(369	4)	(374	4)	(380	6)	(381	3)	(382	3)
(383	5)	(384	5)	(385	6)	(387	12)	(388	10)
(389	3)	(390	5)	(392	3)	(393	3)	(394	3)
(395	3)	(404	8)	(405	6)	(406	3)	(409	5)
(410	4)	(411	3)	(412	7)	(413	5)	(414	4)
(416	7)	(421	7)	(422	3)	(424	9)	(425	9)
(428	3)	(430	8)	(431	5)	(433	6)	(434	3)
(437	3)	(440	5)	(445	4)	(448	4)	(452	5)
(453	5)	(462	4)	(465	6)	(468	5)	(473	4)
(476	4)	(477	4)	(481	5)	(483	3)	(486	6)
(489	10)	(492	5)	(494	3)	(498	4)	(499	5)
(504	5)	(513	4)	(521	8)	(522	10)	(524	3)
(525	10)	(530	4)	(535	3)	(538	7)	(539	4)
(541	8)	(542	4)	(543	3)	(545	3)	(549	6)
(550	3)	(556	6)	(567	3)	(571	3)	(590	3)
NAME: 12C_2294.6_1274EC17_[877; beta-D-Galactopyranoside-
(1,2)-glycerol (6TMS)]
COMMENTS: Kopka J, MIMP, Dept. Willmitzer
CASNO: 230001-10-1
RI: 2295
RT: 14.757
NUM PEAKS: 71
(73	1000)	(74	70)	(75	80)	(78	15)	(87	12)
(89	11)	(101	47)	(103	223)	(104	21)	(116	10)
(117	53)	(118	11)	(129	115)	(130	32)	(131	42)
(133	29)	(134	15)	(135	15)	(143	10)	(147	207)
(148	42)	(149	19)	(154	17)	(161	9)	(163	8)
(189	29)	(191	72)	(192	19)	(202	10)	(203	32)
(204	676)	(205	142)	(206	48)	(217	119)	(218	42)
(219	50)	(223	7)	(231	21)	(232	10)	(240	8)
(242	8)	(243	17)	(258	6)	(274	15)	(280	6)
(281	15)	(286	8)	(293	10)	(295	8)	(296	13)
(297	9)	(298	9)	(303	12)	(319	14)	(324	9)
(331	12)	(337	70)	(338	25)	(359	8)	(382	7)
(383	7)	(414	10)	(450	11)	(464	7)	(489	18)
(493	16)	(494	9)	(511	9)	(512	13)	(574	4)
(579	4)
NAME: 12C_2311.4_1274EC17_Galactose-6-phosphate
methoxyamine (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 232001-10-1
RI: 2311
RT: 14.846
NUM PEAKS: 321
(70	43)	(71	90)	(72	74)	(73	1000)	(74	112)
(75	212)	(76	6)	(82	7)	(84	27)	(86	15)
(87	21)	(88	19)	(89	37)	(90	8)	(96	14)
(98	9)	(100	24)	(101	135)	(102	17)	(110	10)
(112	21)	(113	6)	(114	19)	(116	13)	(124	14)
(129	12)	(130	45)	(140	6)	(144	17)	(147	237)
(148	22)	(149	11)	(150	14)	(157	46)	(158	27)
(160	159)	(162	6)	(163	11)	(166	3)	(168	7)
(169	12)	(174	8)	(175	8)	(177	10)	(178	11)
(179	16)	(181	13)	(182	20)	(183	4)	(184	6)
(189	5)	(191	27)	(192	14)	(193	13)	(195	13)
(196	19)	(197	6)	(203	4)	(204	18)	(205	18)
(206	21)	(207	35)	(208	7)	(209	13)	(210	5)
(211	39)	(212	17)	(216	17)	(217	23)	(218	10)
(220	21)	(221	23)	(222	21)	(223	10)	(224	8)
(225	8)	(228	13)	(229	14)	(230	8)	(231	21)
(232	10)	(233	15)	(234	15)	(235	8)	(238	2)
(242	5)	(245	5)	(246	10)	(247	19)	(248	3)
(249	9)	(250	15)	(251	18)	(252	9)	(253	17)
(254	14)	(255	12)	(256	5)	(257	10)	(258	3)
(261	9)	(262	9)	(263	15)	(264	11)	(265	15)
(266	4)	(267	9)	(270	4)	(271	5)	(272	8)
(273	3)	(274	9)	(277	12)	(278	4)	(279	9)
(280	8)	(281	14)	(282	10)	(283	8)	(284	7)
(285	17)	(286	9)	(287	9)	(289	6)	(290	5)
(291	10)	(292	7)	(293	3)	(294	6)	(295	13)
(297	5)	(298	6)	(299	130)	(300	36)	(301	21)
(302	17)	(303	18)	(304	7)	(305	9)	(306	7)
(307	8)	(308	12)	(309	2)	(313	6)	(314	6)
(316	5)	(319	9)	(323	9)	(324	7)	(325	10)
(326	5)	(328	161)	(329	79)	(330	10)	(331	29)
(332	3)	(336	6)	(337	13)	(339	8)	(340	5)
(341	10)	(342	8)	(343	8)	(345	4)	(347	2)
(352	11)	(353	6)	(354	15)	(355	11)	(356	4)
(357	51)	(358	21)	(359	21)	(360	6)	(362	2)
(363	3)	(364	8)	(365	5)	(368	8)	(369	6)
(370	7)	(371	18)	(373	5)	(374	12)	(377	10)
(378	4)	(379	13)	(380	11)	(382	12)	(386	23)
(387	220)	(388	103)	(389	47)	(390	7)	(392	11)
(394	10)	(395	11)	(396	10)	(397	14)	(398	8)
(399	3)	(402	7)	(403	9)	(404	14)	(405	15)
(406	6)	(407	9)	(408	4)	(412	5)	(413	11)
(414	9)	(415	4)	(416	15)	(417	13)	(423	8)
(424	11)	(425	11)	(427	3)	(429	12)	(433	5)
(434	6)	(436	13)	(437	7)	(438	4)	(439	5)
(441	5)	(442	4)	(443	15)	(444	9)	(446	10)
(447	5)	(448	6)	(449	17)	(450	6)	(451	5)
(452	4)	(453	3)	(454	9)	(455	4)	(457	8)
(458	11)	(461	10)	(462	5)	(464	5)	(465	8)
(466	9)	(469	13)	(470	3)	(471	21)	(472	25)
(473	20)	(474	6)	(475	3)	(476	12)	(477	5)
(478	10)	(480	5)	(483	2)	(484	13)	(485	11)
(486	5)	(487	4)	(489	6)	(490	10)	(491	9)
(492	4)	(493	6)	(496	14)	(498	4)	(501	10)
(502	6)	(504	18)	(505	6)	(507	22)	(508	10)
(511	8)	(514	4)	(515	12)	(516	3)	(518	6)
(522	6)	(523	5)	(524	2)	(525	7)	(528	2)
(529	12)	(531	2)	(532	8)	(533	2)	(534	4)
(535	4)	(538	2)	(539	4)	(540	6)	(541	2)
(542	5)	(543	16)	(547	5)	(549	2)	(550	4)
(552	5)	(553	3)	(559	2)	(564	2)	(565	2)
(566	5)	(568	11)	(569	5)	(571	2)	(572	1)
(574	2)	(575	5)	(580	3)	(581	1)	(585	2)
(586	2)	(588	4)	(590	1)	(593	3)	(596	2)
(598	1)
NAME: 12C_2474.9_1274EC17_[945; Uridine (3TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 248002-10-1
RI: 2475
RT: 15.711
NUM PEAKS: 131
(70	12)	(71	8)	(72	22)	(73	1000)	(74	84)
(75	136)	(76	9)	(77	10)	(79	3)	(81	8)
(82	6)	(83	4)	(84	4)	(85	13)	(86	4)
(87	7)	(89	16)	(94	3)	(95	5)	(96	8)
(97	14)	(98	5)	(99	49)	(100	14)	(101	28)
(102	7)	(103	175)	(104	16)	(105	9)	(110	3)
(111	9)	(112	4)	(113	19)	(114	4)	(115	39)
(116	11)	(117	29)	(118	3)	(119	8)	(124	4)
(125	5)	(126	10)	(127	10)	(128	4)	(129	74)
(130	10)	(131	26)	(132	4)	(133	68)	(134	9)
(135	8)	(137	3)	(138	5)	(140	6)	(141	7)
(142	7)	(143	33)	(144	5)	(145	8)	(147	171)
(148	47)	(149	36)	(150	5)	(151	3)	(153	15)
(154	6)	(155	6)	(156	4)	(157	13)	(158	3)
(159	5)	(163	7)	(167	3)	(168	11)	(169	154)
(170	23)	(171	15)	(173	3)	(174	3)	(175	3)
(177	4)	(183	12)	(184	3)	(185	32)	(186	5)
(187	3)	(189	17)	(190	4)	(191	46)	(192	7)
(203	8)	(204	10)	(205	4)	(211	12)	(213	28)
(214	4)	(215	17)	(216	5)	(217	420)	(218	102)
(219	45)	(220	6)	(226	6)	(227	5)	(229	5)
(230	24)	(231	21)	(232	5)	(239	3)	(241	5)
(243	52)	(244	11)	(245	21)	(246	4)	(251	3)
(257	7)	(258	5)	(259	91)	(260	20)	(261	8)
(265	15)	(267	8)	(280	3)	(299	16)	(300	5)
(315	9)	(316	3)	(317	4)	(348	3)	(349	3)
(445	5)
NAME: 12C_2687.5_1274EC17_[964; Trehalose (8TMS); alpha-D-Glc-
(1,1)-alpha-D-Glc]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 269002-10-1
RI: 2688
RT: 16.837
NUM PEAKS: 93
(72	12)	(73	1000)	(74	84)	(75	76)	(81	20)
(94	6)	(101	13)	(103	160)	(104	15)	(107	5)
(113	9)	(115	8)	(116	18)	(117	58)	(127	10)
(129	146)	(130	17)	(131	30)	(133	53)	(135	9)
(142	8)	(143	23)	(144	8)	(145	9)	(147	232)
(148	38)	(149	31)	(153	7)	(155	26)	(157	26)
(158	10)	(163	7)	(169	122)	(170	19)	(171	13)
(177	6)	(181	9)	(183	6)	(189	31)	(190	11)
(191	261)	(192	40)	(193	23)	(199	8)	(203	13)
(204	84)	(205	33)	(207	12)	(211	5)	(217	171)
(218	39)	(219	18)	(229	14)	(230	11)	(231	15)
(233	7)	(242	4)	(243	47)	(244	15)	(245	10)
(257	6)	(258	5)	(259	7)	(265	4)	(271	46)
(272	11)	(273	9)	(282	3)	(287	6)	(291	7)
(292	5)	(319	16)	(320	12)	(321	6)	(331	23)
(332	13)	(361	246)	(362	84)	(363	42)	(364	12)
(374	6)	(387	3)	(435	7)	(451	8)	(452	4)
(455	5)	(456	3)	(461	5)	(507	4)	(512	4)
(524	4)	(528	5)	(574	3)
NAME: 12C_2748.2_1274EC17_Trehalose (8TMS); alpha-D-Glc-
(1,1)-alpha-D-Glc
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 274002-10-1
RI: 2748
RT: 17.158
NUM PEAKS: 213
(70	2)	(71	3)	(72	11)	(73	1000)	(74	89)
(75	89)	(76	5)	(77	4)	(79	1)	(80	1)
(81	23)	(82	2)	(83	5)	(84	1)	(85	8)
(86	1)	(87	6)	(88	2)	(89	15)	(90	2)
(91	2)	(94	1)	(95	2)	(97	4)	(98	1)
(99	7)	(100	1)	(101	20)	(102	5)	(103	243)
(104	23)	(105	11)	(109	12)	(110	1)	(111	5)
(112	1)	(113	13)	(114	4)	(115	9)	(116	12)
(117	67)	(118	7)	(119	8)	(120	1)	(125	1)
(126	1)	(127	7)	(128	2)	(129	192)	(130	24)
(131	39)	(132	6)	(133	52)	(134	8)	(135	5)
(139	4)	(140	1)	(141	5)	(142	6)	(143	26)
(144	4)	(145	9)	(146	2)	(147	287)	(148	45)
(149	37)	(150	5)	(151	3)	(153	5)	(154	2)
(155	28)	(156	6)	(157	26)	(158	4)	(159	5)
(160	1)	(161	4)	(162	1)	(163	6)	(164	1)
(165	1)	(167	2)	(168	1)	(169	142)	(170	24)
(171	13)	(172	2)	(173	8)	(174	2)	(175	5)
(176	1)	(177	5)	(178	1)	(179	1)	(181	2)
(182	1)	(183	6)	(184	1)	(185	2)	(187	2)
(189	23)	(190	7)	(191	347)	(192	66)	(193	31)
(194	4)	(195	1)	(199	4)	(200	1)	(201	3)
(202	3)	(203	12)	(204	98)	(205	37)	(206	12)
(207	7)	(208	1)	(215	5)	(216	2)	(217	177)
(218	47)	(219	22)	(220	4)	(221	12)	(222	3)
(223	2)	(227	4)	(228	2)	(229	16)	(230	10)
(231	15)	(232	5)	(233	10)	(234	3)	(235	1)
(239	1)	(241	6)	(242	3)	(243	59)	(244	18)
(245	17)	(246	4)	(247	5)	(248	1)	(249	1)
(255	3)	(256	1)	(257	7)	(258	2)	(259	6)
(260	2)	(261	1)	(263	6)	(264	1)	(265	5)
(266	1)	(267	1)	(270	1)	(271	71)	(272	18)
(273	11)	(274	2)	(275	1)	(277	1)	(278	1)
(279	7)	(280	2)	(281	1)	(287	2)	(288	1)
(289	1)	(290	9)	(291	12)	(292	5)	(293	3)
(303	1)	(304	1)	(305	9)	(306	4)	(307	3)
(308	1)	(317	4)	(318	3)	(319	22)	(320	11)
(321	5)	(322	2)	(323	3)	(324	1)	(331	22)
(332	14)	(333	8)	(334	3)	(335	1)	(345	2)
(346	2)	(347	1)	(360	8)	(361	120)	(362	66)
(363	29)	(364	7)	(365	2)	(377	3)	(378	1)
(379	1)	(393	1)	(407	1)	(408	1)	(435	3)
(451	5)	(463	2)	(464	1)
NAME: 12C_2929.8_1274EC17_[902; Melibiose (8TMS); alpha-D-Gal-
(1,6)-D-Glc (8TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 293001-10-1
RI: 2930
RT: 18.009
NUM PEAKS: 124
(70	4)	(71	5)	(72	10)	(73	1000)	(74	85)
(75	81)	(76	4)	(77	6)	(79	3)	(81	20)
(83	6)	(85	5)	(87	5)	(89	8)	(97	4)
(99	5)	(101	14)	(102	4)	(103	136)	(104	13)
(105	6)	(109	7)	(111	4)	(113	7)	(115	5)
(116	11)	(117	40)	(118	4)	(119	5)	(127	5)
(129	146)	(130	17)	(131	28)	(132	4)	(133	51)
(134	7)	(135	5)	(139	3)	(141	4)	(142	4)
(143	27)	(144	4)	(145	6)	(147	276)	(148	43)
(149	31)	(150	4)	(151	3)	(153	5)	(155	11)
(156	3)	(157	19)	(158	3)	(159	4)	(161	5)
(163	4)	(169	38)	(170	8)	(171	6)	(173	4)
(175	5)	(177	6)	(181	3)	(183	4)	(189	26)
(190	10)	(191	223)	(192	39)	(193	18)	(201	3)
(203	12)	(204	808)	(205	166)	(206	70)	(207	18)
(208	3)	(215	5)	(217	159)	(218	37)	(219	17)
(220	3)	(221	21)	(222	5)	(223	3)	(229	6)
(230	24)	(231	14)	(232	4)	(233	5)	(239	3)
(242	3)	(243	25)	(244	7)	(245	7)	(246	3)
(255	3)	(257	4)	(265	6)	(271	14)	(272	3)
(291	9)	(292	3)	(293	9)	(295	3)	(304	6)
(305	24)	(306	9)	(307	4)	(317	4)	(318	14)
(319	12)	(320	4)	(331	5)	(332	8)	(333	4)
(343	7)	(344	3)	(345	5)	(361	29)	(362	11)
(363	5)	(433	16)	(434	8)	(435	5)
NAME: 12C_3337.9_1191EC10_[700; Ergosta-5,7-dien-3-ol]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 334001-10-1
RI: 3338
RT: 19.741
NUM PEAKS: 90
(70	66)	(71	155)	(73	1000)	(74	85)	(75	887)
(76	70)	(77	108)	(81	244)	(83	108)	(89	18)
(90	13)	(91	157)	(93	130)	(94	21)	(95	155)
(97	52)	(100	17)	(101	47)	(105	118)	(107	68)
(109	72)	(111	20)	(115	78)	(116	29)	(117	80)
(119	132)	(121	45)	(123	21)	(128	65)	(129	198)
(130	44)	(131	160)	(132	32)	(133	57)	(135	27)
(141	57)	(142	37)	(143	165)	(144	73)	(145	129)
(146	37)	(149	20)	(151	19)	(153	20)	(154	14)
(155	91)	(156	31)	(157	88)	(158	51)	(159	85)
(160	12)	(161	29)	(165	29)	(167	18)	(168	15)
(169	55)	(170	21)	(171	63)	(172	18)	(173	27)
(180	10)	(181	27)	(183	45)	(185	40)	(187	18)
(193	28)	(195	21)	(196	16)	(197	51)	(200	16)
(201	23)	(207	44)	(211	52)	(212	17)	(213	24)
(221	58)	(222	21)	(225	17)	(239	25)	(242	13)
(251	17)	(253	20)	(339	51)	(340	23)	(341	12)
(365	61)	(366	22)	(371	12)	(380	20)	(471	14)
NAME: 12C_3350.3_1274EC11_[692; Ergosta-7,22-dien-3-ol (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 335001-10-1
RI: 3350
RT: 19.858
NUM PEAKS: 159
(70	48)	(73	599)	(74	60)	(75	1000)	(76	89)
(77	162)	(78	65)	(79	292)	(80	38)	(81	278)
(82	29)	(83	118)	(86	22)	(87	26)	(89	39)
(91	298)	(92	55)	(93	223)	(94	59)	(95	174)
(97	22)	(101	35)	(103	68)	(104	19)	(105	281)
(106	53)	(107	280)	(108	54)	(109	83)	(114	26)
(115	103)	(116	23)	(117	131)	(118	13)	(119	152)
(120	50)	(121	120)	(123	41)	(124	36)	(127	26)
(128	36)	(129	110)	(130	34)	(131	159)	(132	59)
(133	144)	(134	47)	(135	55)	(141	29)	(142	34)
(143	77)	(144	28)	(145	154)	(146	67)	(147	254)
(148	44)	(149	55)	(150	97)	(151	23)	(153	18)
(155	48)	(156	20)	(157	86)	(159	143)	(160	45)
(161	49)	(164	58)	(169	63)	(171	75)	(172	24)
(173	62)	(174	22)	(175	33)	(177	21)	(183	35)
(185	62)	(186	29)	(187	32)	(188	13)	(189	37)
(195	18)	(197	23)	(199	45)	(201	33)	(202	27)
(203	22)	(205	22)	(209	30)	(210	18)	(211	70)
(213	92)	(216	21)	(219	16)	(220	20)	(222	22)
(226	19)	(227	91)	(228	27)	(232	15)	(239	22)
(241	14)	(248	20)	(251	20)	(253	101)	(254	25)
(267	24)	(281	50)	(282	33)	(283	22)	(284	17)
(290	13)	(295	17)	(301	20)	(303	11)	(307	21)
(314	16)	(315	18)	(321	12)	(329	21)	(330	16)
(342	17)	(343	272)	(344	122)	(345	40)	(360	15)
(365	25)	(366	16)	(371	35)	(372	25)	(375	15)
(378	23)	(380	18)	(386	91)	(387	55)	(388	25)
(389	13)	(404	21)	(417	18)	(433	20)	(443	15)
(444	16)	(446	14)	(455	37)	(456	14)	(457	13)
(470	22)	(471	19)	(481	13)	(486	17)	(492	13)
(504	18)	(509	13)	(513	16)	(520	16)	(545	7)
(546	11)	(569	9)	(580	5)	(592	4)
NAME: 12C_3358.2_1191EC08_[693; Ergost-7-en-3-ol (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 335002-10-1
RI: 3358
RT: 19.826
NUM PEAKS: 48
(71	242)	(73	477)	(75	1000)	(76	93)	(79	205)
(81	185)	(83	74)	(91	269)	(92	92)	(93	167)
(94	47)	(95	217)	(96	51)	(97	68)	(105	281)
(106	64)	(107	179)	(108	54)	(109	80)	(111	23)
(117	104)	(119	154)	(120	45)	(121	86)	(123	35)
(128	32)	(131	153)	(133	113)	(134	43)	(143	40)
(145	123)	(147	174)	(159	82)	(161	67)	(173	29)
(201	39)	(213	147)	(214	40)	(229	53)	(255	159)
(256	39)	(273	19)	(306	27)	(307	19)	(367	21)
(471	15)	(472	68)	(473	40)
NAME: 12C_3401.9_1274EC11_[805; 4,4-Dimethylcholesta-
8,24-dien-3-ol (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 340002-10-1
RI: 3402
RT: 20.078
NUM PEAKS: 112
(73	1000)	(74	69)	(75	649)	(79	223)	(81	364)
(82	80)	(87	36)	(89	31)	(91	278)	(92	47)
(93	269)	(94	53)	(95	377)	(104	17)	(105	290)
(106	59)	(107	286)	(108	56)	(109	265)	(117	147)
(119	264)	(120	73)	(121	183)	(122	80)	(123	130)
(124	31)	(128	35)	(129	273)	(131	178)	(132	120)
(133	228)	(134	116)	(135	775)	(136	181)	(137	84)
(143	115)	(144	54)	(145	235)	(146	128)	(148	68)
(149	188)	(150	29)	(152	34)	(154	12)	(156	29)
(157	112)	(158	33)	(159	149)	(160	66)	(161	137)
(162	40)	(163	85)	(169	26)	(171	101)	(172	31)
(173	126)	(174	75)	(175	140)	(176	38)	(177	50)
(183	41)	(185	67)	(186	29)	(187	144)	(188	61)
(189	58)	(190	29)	(197	24)	(199	61)	(200	17)
(201	49)	(203	58)	(211	62)	(213	30)	(215	48)
(216	29)	(225	69)	(226	29)	(229	50)	(231	16)
(241	113)	(242	20)	(243	65)	(255	23)	(257	36)
(258	80)	(259	27)	(260	9)	(278	14)	(295	39)
(296	27)	(325	24)	(326	23)	(351	42)	(366	12)
(379	87)	(380	53)	(394	47)	(396	17)	(402	21)
(467	15)	(471	30)	(474	11)	(484	76)	(485	71)
(486	22)	(491	23)	(513	31)	(540	16)	(571	8)
(590	9)	(592	4)
NAME: 12C_3487.5_1191EC08_[568; 2,3-Dihexadecanoylglycerol
(1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 349001-10-1
RI: 3488
RT: 20.373
NUM PEAKS: 103
(70	57)	(73	1000)	(74	42)	(75	286)	(79	113)
(81	88)	(83	102)	(84	41)	(86	8)	(91	29)
(95	138)	(97	49)	(98	64)	(101	46)	(102	23)
(103	242)	(104	27)	(105	18)	(106	20)	(107	20)
(109	105)	(115	33)	(116	21)	(117	84)	(123	15)
(126	7)	(128	25)	(129	629)	(130	84)	(131	115)
(134	12)	(135	41)	(139	9)	(142	13)	(143	19)
(145	456)	(146	66)	(147	26)	(148	11)	(149	32)
(157	22)	(159	9)	(167	11)	(168	21)	(173	28)
(174	10)	(178	15)	(182	18)	(183	122)	(184	7)
(189	37)	(193	33)	(194	27)	(201	27)	(208	6)
(219	29)	(220	19)	(224	24)	(227	5)	(237	13)
(239	16)	(243	5)	(255	9)	(257	194)	(258	35)
(259	19)	(273	57)	(274	16)	(275	15)	(277	9)
(295	14)	(296	10)	(297	9)	(300	7)	(311	13)
(312	13)	(313	100)	(314	16)	(315	23)	(327	25)
(328	14)	(329	30)	(347	6)	(348	6)	(371	18)
(384	11)	(385	32)	(390	5)	(409	17)	(424	11)
(428	6)	(433	28)	(434	31)	(469	11)	(474	12)
(538	7)	(551	18)	(556	6)	(569	17)	(572	15)
(578	18)	(579	10)	(586	8)
NAME: 12C_3301.9_1274EC11_[674; Ergosterol (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 331001-10-1
RI: 3302
RT: 19.651
NUM PEAKS: 335
(70	165)	(71	742)	(72	81)	(73	1000)	(74	130)
(75	788)	(76	91)	(77	121)	(79	95)	(80	18)
(81	367)	(82	46)	(83	329)	(84	153)	(85	340)
(86	21)	(87	23)	(88	3)	(89	52)	(90	27)
(91	132)	(93	113)	(95	285)	(96	79)	(97	133)
(98	50)	(99	141)	(100	43)	(101	51)	(102	27)
(103	261)	(104	11)	(105	102)	(106	47)	(107	82)
(108	11)	(109	80)	(110	36)	(111	44)	(112	34)
(113	76)	(115	111)	(116	69)	(117	198)	(118	39)
(119	107)	(120	25)	(121	73)	(122	20)	(123	42)
(124	23)	(125	63)	(126	31)	(127	63)	(128	71)
(129	969)	(130	185)	(131	357)	(132	69)	(133	123)
(135	25)	(136	25)	(137	58)	(139	27)	(140	3)
(141	134)	(142	73)	(143	198)	(144	70)	(145	990)
(146	151)	(147	55)	(151	5)	(152	30)	(153	30)
(154	64)	(155	379)	(156	70)	(157	204)	(158	62)
(159	138)	(160	43)	(161	18)	(162	9)	(163	7)
(165	53)	(166	13)	(167	48)	(168	24)	(169	114)
(170	29)	(171	93)	(172	35)	(173	17)	(174	6)
(176	13)	(177	11)	(178	16)	(180	26)	(181	83)
(182	38)	(183	98)	(184	31)	(185	62)	(187	24)
(188	42)	(189	74)	(190	16)	(191	21)	(193	6)
(194	10)	(195	76)	(196	37)	(197	79)	(198	22)
(199	72)	(200	25)	(201	35)	(207	26)	(209	42)
(210	45)	(211	89)	(212	32)	(213	76)	(214	40)
(215	25)	(216	12)	(218	18)	(219	7)	(222	16)
(223	37)	(224	24)	(225	27)	(226	14)	(227	37)
(228	25)	(229	376)	(230	86)	(231	27)	(232	7)
(235	15)	(237	52)	(238	33)	(239	53)	(240	18)
(241	3)	(243	9)	(245	31)	(246	22)	(247	16)
(248	16)	(250	9)	(251	33)	(252	16)	(253	126)
(254	39)	(255	27)	(257	11)	(259	17)	(260	9)
(261	12)	(264	8)	(266	15)	(267	5)	(268	3)
(271	21)	(274	19)	(275	24)	(276	20)	(277	35)
(278	21)	(279	16)	(280	5)	(283	15)	(285	9)
(286	9)	(291	17)	(292	6)	(293	10)	(294	4)
(297	7)	(298	10)	(299	11)	(300	7)	(301	71)
(302	27)	(303	7)	(305	6)	(306	8)	(307	40)
(308	21)	(309	6)	(313	97)	(314	40)	(315	8)
(319	10)	(320	10)	(322	18)	(323	12)	(325	9)
(326	13)	(327	37)	(328	20)	(329	29)	(330	16)
(332	14)	(333	36)	(334	6)	(336	13)	(337	64)
(338	16)	(341	21)	(345	5)	(346	18)	(347	10)
(348	10)	(349	3)	(350	14)	(351	7)	(352	24)
(353	11)	(359	3)	(360	14)	(361	15)	(362	25)
(363	81)	(364	24)	(365	3)	(366	10)	(367	13)
(370	3)	(371	5)	(373	11)	(377	17)	(378	31)
(379	5)	(380	12)	(381	19)	(382	5)	(383	27)
(384	16)	(385	27)	(386	7)	(388	3)	(391	14)
(395	13)	(397	11)	(401	13)	(402	3)	(408	6)
(409	4)	(410	18)	(414	3)	(417	7)	(422	16)
(425	7)	(426	21)	(427	21)	(429	5)	(432	10)
(439	12)	(440	27)	(442	11)	(443	9)	(446	11)
(447	13)	(449	21)	(450	29)	(453	3)	(456	6)
(459	6)	(463	3)	(465	12)	(466	42)	(467	25)
(468	38)	(469	35)	(470	5)	(471	14)	(472	15)
(473	4)	(475	31)	(476	24)	(480	13)	(489	23)
(490	4)	(491	8)	(494	5)	(495	20)	(497	14)
(498	8)	(500	16)	(501	3)	(502	7)	(503	25)
(508	7)	(509	12)	(511	5)	(512	8)	(514	16)
(515	10)	(516	10)	(518	11)	(521	17)	(522	15)
(524	12)	(525	11)	(526	4)	(527	4)	(528	13)
(535	26)	(538	4)	(540	16)	(542	14)	(543	21)
(544	17)	(545	5)	(550	3)	(551	5)	(553	4)
(556	10)	(559	5)	(564	3)	(569	5)	(573	3)
(575	7)	(580	10)	(583	9)	(585	6)	(589	9)
(590	10)	(593	5)	(595	4)	(597	5)	(598	7)
NAME: 12C_3183.2_1160EC23_[748; D-Sedoheptulose-
7-phosphate (7TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 318001-10-1
RI: 3183
RT: 19.137
NUM PEAKS: 111
(72	7)	(73	1000)	(74	84)	(81	30)	(85	8)
(87	4)	(101	10)	(103	105)	(104	6)	(109	15)
(113	17)	(116	8)	(117	37)	(118	5)	(127	6)
(129	140)	(130	16)	(131	26)	(132	7)	(133	54)
(134	7)	(135	6)	(141	4)	(142	8)	(143	24)
(145	8)	(147	322)	(148	49)	(149	36)	(151	3)
(153	7)	(155	28)	(156	4)	(157	15)	(169	46)
(170	8)	(171	9)	(173	6)	(175	4)	(181	3)
(183	10)	(189	26)	(191	38)	(199	4)	(203	7)
(204	42)	(205	20)	(206	6)	(208	14)	(209	9)
(211	33)	(212	4)	(213	4)	(217	93)	(218	21)
(219	10)	(225	5)	(227	14)	(228	4)	(231	9)
(233	5)	(242	23)	(243	45)	(244	13)	(245	10)
(253	4)	(255	4)	(257	4)	(269	3)	(270	22)
(271	200)	(272	50)	(273	21)	(291	7)	(293	3)
(294	3)	(298	6)	(299	80)	(300	22)	(301	11)
(302	4)	(305	7)	(314	10)	(315	225)	(316	65)
(317	34)	(318	8)	(319	7)	(341	11)	(343	6)
(357	11)	(358	5)	(360	3)	(361	32)	(362	12)
(363	6)	(372	4)	(386	10)	(387	78)	(388	33)
(389	18)	(422	3)	(423	23)	(424	5)	(431	3)
(454	3)	(484	3)	(512	6)	(513	32)	(514	20)
(515	10)
NAME: 12C_2723.7_1160EC23_[777; Fructose-6-phosphate
methoxyamine (6TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 272001-10-1
RI: 2724
RT: 17.023
NUM PEAKS: 75
(73	1000)	(74	78)	(89	58)	(90	7)	(91	10)
(101	64)	(121	7)	(127	7)	(129	155)	(133	57)
(135	29)	(140	9)	(142	112)	(143	18)	(151	18)
(165	5)	(173	74)	(174	38)	(180	8)	(181	18)
(193	12)	(195	26)	(207	20)	(211	84)	(212	11)
(214	6)	(217	158)	(218	22)	(225	66)	(226	14)
(227	23)	(228	14)	(236	16)	(269	10)	(283	16)
(285	12)	(298	13)	(299	334)	(300	83)	(301	35)
(313	14)	(314	19)	(315	343)	(316	95)	(317	41)
(318	10)	(328	5)	(341	8)	(342	5)	(354	20)
(357	43)	(358	13)	(379	3)	(386	35)	(387	255)
(388	100)	(389	56)	(390	11)	(394	6)	(410	3)
(414	13)	(449	5)	(451	15)	(453	6)	(454	3)
(459	21)	(460	6)	(461	9)	(474	5)	(542	5)
(543	4)	(544	10)	(545	9)	(546	6)	(558	3)
NAME: 12C_2578.1_1274EC11_[734; 1-Monooleoylglycerol
(2TMS); 1-Monohexadecenoylglycerol (1TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 258001-10-1
RI: 2578
RT: 16.266
NUM PEAKS: 108
(70	43)	(71	35)	(72	24)	(73	1000)	(74	89)
(75	313)	(76	15)	(77	38)	(79	66)	(80	23)
(81	185)	(82	42)	(83	124)	(84	32)	(85	27)
(89	40)	(91	22)	(93	50)	(94	18)	(95	108)
(96	33)	(97	79)	(98	48)	(99	32)	(100	8)
(101	139)	(102	18)	(103	308)	(104	30)	(105	33)
(106	6)	(107	31)	(108	14)	(109	50)	(110	12)
(111	45)	(112	12)	(113	24)	(115	23)	(116	79)
(117	133)	(118	20)	(119	31)	(120	14)	(121	53)
(122	10)	(123	40)	(124	6)	(125	16)	(129	580)
(130	102)	(131	154)	(132	49)	(133	124)	(134	27)
(135	67)	(136	17)	(137	35)	(139	10)	(145	52)
(146	40)	(147	444)	(148	75)	(149	84)	(150	14)
(151	20)	(152	7)	(153	13)	(159	6)	(161	9)
(162	4)	(163	24)	(165	16)	(171	6)	(175	20)
(176	9)	(187	14)	(188	19)	(192	9)	(201	90)
(202	20)	(203	127)	(205	58)	(206	10)	(215	23)
(219	34)	(220	6)	(221	14)	(236	15)	(237	53)
(238	12)	(243	7)	(244	7)	(255	6)	(257	40)
(258	20)	(272	5)	(279	22)	(286	13)	(311	11)
(339	7)	(369	106)	(370	46)	(371	17)	(382	19)
(457	17)	(458	14)	(475	3)
NAME: 12C_2386.9_1160EC23_[928; Glucopyranose-6-
phosphate (6TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 239001-10-1
RI: 2387
RT: 15.242
NUM PEAKS: 78
(72	12)	(73	1000)	(74	84)	(75	100)	(81	17)
(87	3)	(99	4)	(101	20)	(111	6)	(113	18)
(115	6)	(116	9)	(127	4)	(129	153)	(130	15)
(131	24)	(133	58)	(134	6)	(135	9)	(143	15)
(147	180)	(148	25)	(149	21)	(151	5)	(155	10)
(161	4)	(169	10)	(181	6)	(189	25)	(190	5)
(191	46)	(192	7)	(193	8)	(195	5)	(204	221)
(205	43)	(206	16)	(207	12)	(208	3)	(211	37)
(212	5)	(217	57)	(219	5)	(225	9)	(227	9)
(231	5)	(242	5)	(243	12)	(247	6)	(253	4)
(269	5)	(270	7)	(271	18)	(272	4)	(283	3)
(285	3)	(298	4)	(299	110)	(300	29)	(301	14)
(314	4)	(315	40)	(316	11)	(317	8)	(345	8)
(357	36)	(358	11)	(359	5)	(369	3)	(370	20)
(371	7)	(372	3)	(373	3)	(386	14)	(387	120)
(388	48)	(389	28)	(390	7)
NAME: 12C_2310.0_1191EC10_Fructose-6-phosphate
methoxyamine (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 232002-10-1
RI: 2310
RT: 14.783
NUM PEAKS: 127
(70	8)	(71	11)	(72	15)	(73	1000)	(74	90)
(75	89)	(76	4)	(77	8)	(81	4)	(82	3)
(83	7)	(84	28)	(85	11)	(87	4)	(88	3)
(89	47)	(90	5)	(91	4)	(93	3)	(95	3)
(97	5)	(98	4)	(99	6)	(100	7)	(101	32)
(102	6)	(103	73)	(104	9)	(105	6)	(111	4)
(113	7)	(114	11)	(115	9)	(116	11)	(117	21)
(118	3)	(119	7)	(126	5)	(127	5)	(128	3)
(129	65)	(130	7)	(131	18)	(132	3)	(133	56)
(134	7)	(135	11)	(137	3)	(141	3)	(142	5)
(143	7)	(147	129)	(148	21)	(149	14)	(151	4)
(152	4)	(155	4)	(156	4)	(157	5)	(159	3)
(163	5)	(169	4)	(172	5)	(173	5)	(180	3)
(181	6)	(182	4)	(183	3)	(189	7)	(190	3)
(191	11)	(193	6)	(195	7)	(196	3)	(197	3)
(204	10)	(205	8)	(206	3)	(207	11)	(208	3)
(209	4)	(211	29)	(212	6)	(213	3)	(214	3)
(217	81)	(218	19)	(219	7)	(221	5)	(225	11)
(226	3)	(227	8)	(232	4)	(243	5)	(244	4)
(245	4)	(260	3)	(270	3)	(271	3)	(283	3)
(285	5)	(286	3)	(298	5)	(299	64)	(300	23)
(301	11)	(302	4)	(313	3)	(314	8)	(315	105)
(316	31)	(317	15)	(318	5)	(319	3)	(341	5)
(342	3)	(355	3)	(356	4)	(357	15)	(358	5)
(359	3)	(373	3)	(403	5)	(458	3)	(459	9)
(460	4)	(461	3)
NAME: 12C_2257.2_1160EC23_[715; Erythritol (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 226001-10-1
RI: 2257
RT: 14.556
NUM PEAKS: 143
(70	24)	(72	14)	(73	1000)	(74	61)	(75	94)
(76	5)	(80	4)	(82	13)	(83	9)	(84	290)
(85	22)	(86	22)	(88	3)	(89	36)	(90	3)
(94	4)	(96	3)	(99	8)	(100	17)	(101	8)
(102	8)	(103	227)	(104	20)	(105	11)	(108	3)
(111	12)	(112	3)	(113	7)	(114	8)	(115	4)
(116	24)	(117	66)	(118	8)	(119	6)	(123	3)
(126	3)	(127	3)	(128	11)	(129	34)	(130	10)
(131	18)	(132	6)	(133	45)	(134	5)	(135	6)
(140	4)	(141	6)	(142	33)	(143	20)	(144	43)
(145	9)	(146	4)	(147	210)	(148	32)	(149	20)
(153	3)	(154	3)	(155	4)	(157	12)	(158	11)
(159	4)	(161	3)	(163	4)	(167	4)	(168	6)
(169	3)	(170	7)	(171	4)	(172	14)	(173	15)
(174	53)	(175	11)	(176	3)	(180	3)	(182	4)
(183	8)	(184	3)	(186	11)	(187	5)	(188	5)
(189	18)	(190	3)	(191	9)	(198	3)	(200	7)
(201	8)	(202	30)	(203	6)	(204	13)	(205	31)
(206	7)	(207	3)	(213	6)	(214	5)	(216	3)
(217	93)	(218	20)	(219	7)	(221	4)	(225	12)
(226	3)	(232	3)	(242	5)	(243	3)	(244	4)
(256	5)	(257	9)	(258	4)	(260	3)	(268	4)
(269	3)	(270	4)	(271	5)	(277	6)	(300	3)
(307	9)	(308	3)	(316	3)	(330	12)	(331	8)
(332	3)	(342	5)	(343	4)	(367	4)	(372	3)
(373	34)	(374	19)	(375	8)	(376	3)	(403	4)
(404	3)	(437	4)	(447	9)	(448	6)	(457	4)
(476	3)	(477	3)	(547	7)	(548	6)	(550	3)
(551	7)	(552	6)	(553	3)
NAME: 12C_2718.4_1313EC43_[824; D-Sedoheptulose-7-
phosphate (7TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 272002-10-1
RI: 2718
RT: 16.521
NUM PEAKS: 469
(70	2)	(72	15)	(73	1000)	(74	86)	(75	58)
(76	3)	(77	6)	(79	1)	(80	1)	(81	6)
(82	6)	(84	2)	(86	3)	(87	6)	(88	3)
(89	24)	(90	3)	(91	3)	(92	2)	(93	3)
(94	2)	(95	1)	(96	2)	(98	4)	(100	6)
(101	39)	(102	6)	(103	47)	(104	6)	(105	10)
(106	3)	(107	7)	(108	2)	(109	4)	(110	1)
(111	4)	(112	2)	(113	7)	(114	6)	(115	11)
(116	18)	(117	22)	(118	3)	(119	8)	(120	2)
(121	6)	(122	3)	(123	3)	(124	3)	(125	1)
(126	3)	(127	3)	(128	4)	(129	113)	(130	16)
(131	22)	(132	7)	(133	62)	(134	9)	(135	18)
(136	4)	(137	11)	(138	4)	(139	3)	(140	4)
(141	1)	(142	25)	(143	12)	(144	3)	(145	7)
(146	2)	(147	132)	(148	23)	(149	16)	(150	3)
(151	9)	(152	3)	(153	4)	(154	4)	(155	8)
(156	5)	(157	10)	(158	5)	(159	4)	(160	12)
(161	10)	(162	2)	(163	7)	(164	2)	(165	4)
(166	4)	(167	4)	(168	5)	(169	13)	(170	6)
(171	6)	(172	4)	(173	25)	(174	5)	(175	5)
(176	2)	(177	2)	(178	2)	(179	4)	(180	7)
(181	12)	(182	6)	(183	7)	(184	3)	(185	3)
(186	3)	(187	2)	(188	2)	(189	16)	(190	6)
(191	104)	(192	18)	(193	19)	(194	4)	(195	12)
(196	8)	(197	5)	(198	4)	(199	8)	(200	4)
(201	2)	(202	2)	(203	5)	(204	103)	(205	19)
(206	7)	(207	18)	(208	5)	(209	7)	(210	5)
(211	58)	(212	10)	(213	7)	(214	2)	(215	4)
(216	4)	(217	121)	(218	31)	(219	15)	(220	2)
(221	3)	(222	1)	(223	1)	(224	2)	(225	25)
(226	6)	(227	16)	(228	7)	(229	4)	(230	4)
(231	6)	(232	2)	(233	2)	(234	2)	(235	1)
(236	8)	(237	2)	(238	1)	(239	1)	(240	3)
(241	5)	(242	4)	(243	16)	(244	3)	(245	3)
(246	1)	(247	4)	(248	1)	(249	1)	(250	2)
(251	2)	(252	2)	(253	4)	(254	4)	(255	4)
(256	2)	(257	3)	(258	2)	(259	4)	(260	2)
(261	3)	(262	1)	(263	1)	(264	2)	(265	2)
(266	3)	(267	3)	(268	5)	(269	5)	(270	5)
(271	5)	(272	4)	(273	2)	(274	2)	(275	2)
(276	1)	(277	3)	(278	2)	(279	2)	(280	1)
(281	1)	(282	3)	(283	7)	(284	4)	(285	8)
(286	4)	(287	2)	(289	4)	(290	2)	(291	3)
(292	3)	(294	1)	(295	1)	(297	2)	(298	12)
(299	132)	(300	41)	(301	20)	(302	3)	(303	2)
(304	4)	(305	6)	(306	4)	(307	3)	(308	2)
(309	2)	(310	1)	(311	2)	(312	2)	(313	4)
(314	14)	(315	128)	(316	36)	(317	20)	(318	5)
(320	1)	(322	2)	(323	1)	(325	1)	(326	1)
(327	2)	(328	2)	(329	3)	(330	3)	(331	2)
(332	2)	(335	2)	(337	1)	(339	2)	(340	2)
(341	6)	(342	2)	(343	2)	(345	3)	(346	2)
(347	1)	(348	3)	(349	2)	(350	1)	(351	1)
(352	3)	(353	4)	(354	12)	(355	5)	(356	7)
(357	21)	(358	8)	(359	4)	(360	5)	(361	29)
(362	9)	(363	6)	(364	4)	(365	3)	(366	1)
(367	2)	(368	2)	(369	1)	(370	3)	(371	3)
(372	2)	(373	4)	(374	2)	(375	2)	(376	2)
(377	1)	(380	1)	(381	2)	(382	2)	(383	1)
(384	2)	(385	3)	(386	20)	(387	81)	(388	32)
(389	15)	(390	4)	(391	1)	(392	2)	(393	2)
(394	1)	(395	2)	(396	3)	(397	1)	(398	2)
(399	1)	(400	1)	(401	2)	(402	1)	(403	2)
(404	2)	(405	1)	(406	1)	(408	1)	(409	1)
(410	2)	(411	2)	(413	4)	(414	11)	(415	4)
(416	4)	(417	2)	(418	3)	(419	1)	(420	1)
(421	1)	(422	1)	(423	2)	(424	2)	(425	1)
(426	1)	(427	1)	(428	1)	(429	1)	(430	2)
(431	1)	(432	2)	(433	2)	(434	3)	(435	1)
(436	3)	(437	4)	(438	3)	(439	1)	(440	1)
(441	1)	(442	3)	(443	2)	(444	1)	(445	1)
(446	1)	(448	2)	(449	2)	(450	4)	(451	5)
(452	4)	(453	3)	(454	3)	(455	1)	(456	1)
(457	1)	(458	4)	(459	12)	(460	6)	(461	3)
(462	1)	(463	2)	(466	1)	(467	1)	(468	1)
(469	1)	(470	2)	(471	1)	(472	2)	(473	1)
(475	1)	(476	2)	(480	2)	(481	2)	(482	1)
(483	1)	(484	2)	(485	1)	(486	3)	(487	2)
(489	2)	(490	1)	(491	2)	(492	2)	(493	1)
(494	1)	(495	2)	(496	1)	(498	2)	(499	2)
(500	2)	(502	2)	(503	2)	(504	1)	(505	1)
(506	2)	(507	1)	(508	2)	(509	2)	(511	2)
(512	2)	(513	1)	(514	1)	(515	1)	(516	2)
(517	1)	(518	2)	(519	2)	(521	1)	(522	3)
(523	2)	(524	1)	(525	3)	(526	2)	(527	3)
(530	2)	(531	1)	(533	1)	(534	3)	(535	1)
(536	1)	(537	1)	(538	3)	(539	2)	(540	2)
(541	2)	(542	2)	(543	1)	(544	2)	(545	3)
(546	2)	(547	1)	(548	2)	(549	1)	(550	1)
(551	1)	(553	1)	(554	1)	(555	1)	(556	2)
(557	1)	(558	1)	(559	1)	(560	1)	(561	1)
(562	1)	(563	1)	(564	1)	(565	1)	(566	1)
(571	1)	(572	1)	(573	1)	(574	1)	(575	1)
(577	1)	(578	1)	(581	1)	(588	1)
NAME: 12C_2347.2_1313EC43_Glucose-6-phosphate
methoxyamine {BP} (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 235002-10-1
RI: 2347
RT: 14.555
NUM PEAKS: 146
(72	15)	(73	1000)	(74	81)	(75	103)	(76	7)
(77	11)	(79	7)	(80	3)	(81	6)	(86	4)
(87	4)	(88	3)	(89	46)	(90	5)	(91	8)
(92	2)	(93	3)	(95	4)	(97	3)	(98	3)
(100	8)	(101	37)	(102	9)	(103	48)	(104	4)
(105	14)	(106	5)	(107	3)	(108	2)	(109	2)
(114	8)	(115	11)	(116	19)	(118	2)	(119	8)
(121	3)	(129	69)	(130	16)	(131	30)	(133	66)
(134	10)	(135	14)	(136	2)	(137	4)	(138	2)
(142	2)	(143	11)	(144	2)	(145	7)	(146	2)
(147	132)	(148	19)	(149	18)	(150	4)	(151	5)
(154	2)	(157	32)	(158	4)	(159	6)	(160	38)
(161	13)	(162	2)	(163	5)	(172	2)	(173	3)
(174	2)	(175	2)	(176	2)	(177	2)	(180	2)
(181	6)	(188	1)	(189	8)	(190	1)	(191	14)
(192	3)	(193	8)	(194	2)	(195	4)	(197	2)
(201	3)	(203	5)	(204	7)	(205	8)	(207	16)
(211	38)	(212	6)	(213	5)	(215	2)	(216	3)
(217	30)	(218	6)	(225	10)	(226	2)	(227	8)
(228	5)	(229	4)	(230	3)	(231	2)	(241	3)
(243	5)	(244	3)	(245	2)	(247	8)	(253	3)
(265	1)	(268	2)	(269	5)	(270	1)	(278	1)
(283	3)	(285	4)	(298	8)	(299	92)	(300	26)
(301	11)	(314	9)	(315	43)	(316	12)	(317	6)
(318	1)	(319	2)	(331	4)	(332	2)	(341	4)
(356	6)	(357	27)	(358	8)	(359	3)	(370	2)
(373	3)	(374	2)	(385	2)	(386	27)	(387	101)
(388	39)	(389	19)	(390	3)	(409	1)	(435	1)
(470	4)	(471	9)	(472	3)	(473	3)	(501	2)
(569	1)
NAME: 12C_2039.0_1313EC43_[607; Putrescine (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 204003-10-1
RI: 2039
RT: 12.763
NUM PEAKS: 219
(70	80)	(71	135)	(72	41)	(73	616)	(74	121)
(75	287)	(76	2)	(79	19)	(80	11)	(81	17)
(82	3)	(83	22)	(84	132)	(85	103)	(86	256)
(87	53)	(88	26)	(93	10)	(94	4)	(95	7)
(96	3)	(98	29)	(99	150)	(100	259)	(101	1)
(102	49)	(108	1)	(110	49)	(111	4)	(112	71)
(113	21)	(114	42)	(115	4)	(116	31)	(122	9)
(123	11)	(124	12)	(125	2)	(126	152)	(127	44)
(128	7)	(130	106)	(131	25)	(140	26)	(141	9)
(142	128)	(143	10)	(146	57)	(147	116)	(148	31)
(150	4)	(152	9)	(153	7)	(154	21)	(155	10)
(156	5)	(157	5)	(158	12)	(160	252)	(161	1)
(162	7)	(164	5)	(166	9)	(167	14)	(168	5)
(169	1)	(170	3)	(172	112)	(173	4)	(174	407)
(175	51)	(176	45)	(179	18)	(180	6)	(181	13)
(182	4)	(183	5)	(185	2)	(186	34)	(188	24)
(194	5)	(197	7)	(198	9)	(200	118)	(201	19)
(204	129)	(207	10)	(208	9)	(210	3)	(212	6)
(213	5)	(214	1000)	(215	205)	(216	97)	(231	9)
(232	4)	(233	3)	(239	9)	(240	12)	(241	4)
(242	1)	(245	3)	(246	28)	(250	6)	(251	3)
(252	12)	(253	1)	(257	3)	(258	13)	(259	2)
(261	5)	(266	11)	(267	5)	(268	27)	(269	18)
(270	5)	(272	3)	(276	1)	(280	7)	(281	1)
(282	3)	(283	12)	(287	5)	(288	49)	(289	13)
(291	11)	(292	21)	(295	3)	(305	1)	(311	17)
(319	30)	(320	4)	(321	6)	(324	2)	(325	5)
(330	9)	(331	2)	(332	2)	(334	4)	(336	7)
(339	17)	(352	9)	(353	2)	(355	15)	(356	10)
(358	1)	(360	1)	(361	6)	(363	2)	(367	1)
(372	14)	(374	8)	(375	61)	(376	48)	(377	18)
(381	3)	(395	14)	(398	2)	(407	2)	(412	2)
(416	2)	(420	2)	(425	8)	(430	3)	(435	1)
(439	2)	(443	1)	(444	3)	(448	8)	(452	4)
(454	2)	(455	2)	(456	6)	(457	9)	(458	6)
(461	4)	(462	8)	(465	4)	(467	7)	(469	3)
(471	4)	(474	12)	(475	21)	(476	9)	(478	13)
(479	5)	(482	4)	(483	6)	(484	6)	(488	5)
(489	3)	(493	15)	(494	2)	(497	15)	(501	10)
(502	2)	(504	1)	(505	4)	(506	2)	(513	7)
(525	2)	(526	3)	(527	7)	(530	7)	(538	1)
(547	2)	(550	4)	(552	7)	(563	3)	(566	1)
(571	2)	(575	11)	(580	5)	(583	6)	(586	5)
(589	2)	(590	1)	(592	6)	(595	4)
NAME: 12C_1476.2_1313EC75_Citramalic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 148001-10-1
RI: 1476
RT: 8.471
NUM PEAKS: 38
(73	1000)	(74	89)	(75	222)	(76	14)	(85	40)
(86	6)	(115	117)	(116	15)	(117	41)	(131	33)
(133	83)	(134	10)	(143	17)	(144	8)	(147	404)
(148	65)	(149	70)	(150	8)	(151	5)	(157	14)
(163	29)	(164	5)	(185	18)	(190	8)	(203	33)
(205	6)	(219	3)	(221	14)	(231	32)	(233	26)
(247	141)	(248	31)	(259	33)	(260	7)	(261	4)
(321	16)	(322	6)	(349	10)
NAME: 12C_1735.8_1313EC75_Glycerol-2-phosphate (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 174002-10-1
RI: 1736
RT: 10.585
NUM PEAKS: 393
(70	9)	(71	14)	(72	24)	(73	1000)	(74	81)
(75	224)	(76	10)	(77	18)	(78	7)	(79	14)
(80	4)	(81	5)	(82	4)	(83	5)	(84	16)
(85	11)	(86	7)	(87	13)	(88	4)	(89	25)
(90	4)	(91	8)	(92	6)	(93	7)	(94	5)
(95	5)	(96	5)	(97	9)	(98	6)	(99	10)
(100	10)	(101	93)	(102	12)	(103	111)	(104	10)
(105	15)	(106	9)	(107	4)	(108	1)	(109	3)
(110	4)	(111	6)	(112	2)	(113	11)	(114	6)
(115	21)	(116	55)	(117	43)	(118	11)	(119	9)
(120	3)	(121	6)	(122	2)	(123	7)	(124	3)
(125	1)	(126	2)	(127	6)	(128	3)	(129	114)
(130	15)	(131	43)	(132	5)	(133	84)	(134	16)
(135	15)	(136	3)	(137	9)	(138	5)	(139	4)
(140	5)	(141	11)	(142	8)	(143	10)	(144	2)
(145	1)	(146	4)	(147	224)	(148	39)	(149	30)
(150	5)	(151	7)	(152	4)	(153	56)	(154	9)
(155	8)	(156	1)	(157	10)	(159	27)	(160	9)
(161	4)	(162	1)	(163	8)	(166	3)	(167	12)
(168	5)	(169	10)	(170	8)	(171	5)	(174	7)
(175	5)	(176	3)	(177	8)	(178	1)	(179	3)
(180	6)	(181	10)	(182	3)	(183	6)	(184	1)
(185	3)	(186	3)	(187	5)	(188	4)	(189	16)
(190	6)	(191	17)	(192	7)	(193	14)	(194	6)
(195	9)	(196	1)	(197	4)	(198	1)	(199	1)
(200	3)	(201	1)	(203	6)	(204	33)	(205	23)
(206	3)	(207	24)	(210	3)	(211	90)	(212	20)
(213	10)	(214	1)	(215	4)	(216	1)	(217	61)
(218	20)	(219	8)	(220	4)	(221	2)	(222	3)
(223	2)	(225	6)	(226	4)	(227	20)	(228	5)
(229	5)	(230	3)	(231	16)	(232	8)	(233	3)
(234	3)	(235	4)	(236	1)	(237	5)	(239	5)
(240	2)	(241	25)	(242	7)	(243	129)	(244	18)
(245	7)	(246	2)	(247	3)	(248	4)	(249	2)
(250	3)	(253	3)	(254	3)	(257	1)	(258	2)
(259	2)	(260	1)	(261	2)	(263	2)	(264	2)
(265	2)	(266	2)	(267	2)	(268	5)	(269	9)
(270	6)	(271	5)	(272	1)	(273	2)	(274	4)
(275	4)	(277	4)	(279	1)	(280	2)	(281	2)
(283	3)	(284	11)	(285	16)	(286	4)	(287	6)
(293	1)	(294	6)	(297	1)	(298	11)	(299	63)
(300	22)	(301	11)	(302	5)	(304	5)	(305	16)
(306	13)	(307	10)	(308	5)	(309	4)	(310	1)
(311	1)	(313	3)	(314	3)	(315	13)	(316	5)
(317	2)	(318	3)	(319	9)	(320	4)	(321	4)
(322	1)	(323	4)	(324	1)	(325	1)	(326	3)
(327	3)	(328	4)	(331	2)	(332	2)	(338	5)
(339	1)	(340	2)	(341	2)	(342	6)	(343	3)
(345	3)	(346	1)	(349	2)	(350	1)	(352	3)
(353	2)	(355	3)	(357	3)	(358	4)	(359	3)
(360	1)	(361	3)	(365	1)	(367	1)	(368	1)
(369	3)	(372	1)	(373	5)	(374	2)	(375	4)
(376	4)	(377	4)	(378	3)	(379	2)	(380	1)
(381	1)	(382	2)	(383	2)	(384	1)	(385	4)
(386	3)	(387	4)	(388	1)	(389	10)	(390	8)
(391	4)	(393	3)	(395	1)	(396	2)	(397	2)
(398	1)	(399	3)	(400	2)	(401	2)	(404	3)
(405	2)	(406	2)	(407	2)	(411	2)	(412	2)
(415	4)	(416	3)	(417	1)	(421	1)	(422	3)
(423	1)	(424	2)	(427	4)	(428	3)	(430	1)
(432	2)	(434	1)	(438	4)	(439	2)	(444	4)
(445	7)	(446	2)	(448	4)	(449	4)	(450	2)
(452	3)	(453	4)	(454	2)	(457	2)	(458	4)
(460	1)	(461	2)	(462	1)	(463	1)	(464	4)
(465	2)	(466	2)	(467	4)	(468	3)	(469	3)
(472	4)	(473	3)	(476	3)	(477	3)	(480	2)
(481	2)	(482	3)	(486	2)	(487	1)	(488	2)
(491	1)	(492	2)	(493	2)	(494	7)	(495	2)
(497	5)	(498	2)	(500	1)	(502	4)	(503	5)
(504	5)	(505	1)	(506	2)	(507	1)	(510	3)
(511	4)	(514	4)	(515	1)	(517	5)	(518	3)
(519	3)	(521	1)	(522	4)	(523	2)	(524	3)
(526	4)	(527	2)	(529	1)	(530	1)	(534	6)
(537	2)	(538	2)	(541	2)	(543	2)	(544	4)
(545	1)	(547	1)	(548	5)	(552	4)	(554	3)
(555	4)	(556	1)	(561	1)	(562	1)	(563	1)
(564	3)	(565	1)	(566	4)	(567	3)	(570	1)
(572	1)	(574	1)	(575	1)	(579	1)	(582	1)
(583	3)	(596	1)	(597	1)
NAME: 12C_1761.3_1313EC75_[757; 2-Desoxy-pentos-3-ylose
dimethoxyamine (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 176004-10-1
RI: 1762
RT: 10.782
NUM PEAKS: 86
(73	1000)	(74	100)	(81	5)	(89	133)	(93	3)
(94	5)	(95	18)	(101	53)	(103	122)	(104	11)
(105	57)	(106	6)	(107	3)	(108	5)	(111	10)
(117	87)	(118	10)	(119	17)	(121	9)	(123	3)
(126	14)	(133	157)	(134	19)	(135	12)	(136	1)
(137	3)	(142	278)	(143	52)	(147	234)	(148	41)
(149	31)	(153	8)	(163	16)	(164	3)	(167	17)
(179	1)	(180	3)	(181	5)	(189	12)	(190	5)
(191	17)	(192	3)	(194	2)	(195	4)	(197	3)
(198	2)	(199	25)	(201	27)	(202	3)	(204	12)
(205	51)	(206	9)	(207	3)	(209	1)	(212	3)
(217	50)	(218	9)	(219	3)	(225	8)	(226	4)
(230	7)	(231	667)	(232	103)	(233	28)	(234	3)
(241	2)	(256	1)	(257	10)	(271	3)	(273	5)
(277	2)	(307	7)	(314	3)	(315	27)	(316	7)
(331	5)	(332	3)	(333	5)	(334	2)	(346	2)
(373	1)	(404	1)	(405	9)	(406	3)	(407	2)
(421	3)
NAME: 12C_1796.4_1313EC75_[646; 3-Deoxyglucitol (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 180001-10-1
RI: 1796
RT: 11.055
NUM PEAKS: 263
(70	11)	(71	11)	(72	24)	(73	1000)	(74	90)
(75	119)	(76	9)	(77	4)	(79	1)	(80	4)
(81	5)	(82	6)	(83	2)	(84	42)	(85	18)
(87	7)	(88	5)	(89	70)	(90	7)	(91	6)
(92	1)	(93	8)	(94	4)	(95	110)	(96	10)
(97	4)	(98	14)	(99	11)	(100	10)	(101	45)
(102	7)	(103	123)	(104	12)	(105	92)	(106	9)
(107	5)	(108	3)	(109	2)	(110	3)	(111	11)
(112	7)	(113	6)	(114	1)	(115	9)	(116	22)
(117	67)	(118	9)	(119	11)	(120	2)	(121	7)
(122	3)	(123	10)	(125	3)	(126	21)	(127	8)
(128	3)	(129	26)	(130	7)	(131	28)	(132	6)
(133	77)	(134	9)	(135	8)	(136	3)	(137	2)
(138	3)	(139	7)	(140	4)	(141	4)	(142	21)
(143	14)	(144	4)	(145	4)	(146	3)	(147	192)
(148	29)	(149	26)	(150	3)	(151	4)	(152	3)
(153	8)	(155	4)	(156	15)	(157	7)	(158	17)
(159	6)	(160	2)	(161	2)	(162	1)	(163	8)
(164	2)	(165	2)	(166	2)	(167	22)	(168	7)
(169	5)	(170	4)	(172	2)	(173	3)	(175	4)
(177	2)	(179	2)	(180	1)	(181	3)	(182	2)
(183	6)	(184	4)	(185	3)	(186	7)	(187	3)
(189	10)	(191	20)	(192	3)	(193	2)	(194	3)
(195	4)	(196	2)	(198	2)	(199	90)	(200	17)
(201	29)	(202	6)	(203	2)	(204	10)	(205	44)
(206	8)	(209	2)	(210	1)	(211	2)	(212	5)
(213	3)	(214	2)	(215	2)	(216	11)	(217	55)
(218	11)	(219	5)	(221	1)	(223	1)	(225	7)
(226	2)	(227	2)	(228	5)	(229	2)	(230	5)
(231	105)	(232	17)	(233	5)	(235	1)	(236	1)
(241	1)	(242	2)	(243	9)	(244	2)	(245	1)
(248	1)	(249	1)	(253	1)	(254	1)	(255	2)
(256	2)	(257	7)	(261	1)	(266	1)	(268	1)
(269	3)	(270	2)	(271	2)	(273	5)	(274	2)
(275	1)	(277	3)	(278	2)	(285	2)	(287	1)
(288	1)	(289	1)	(290	1)	(291	1)	(296	1)
(299	2)	(300	2)	(302	2)	(304	1)	(305	1)
(306	2)	(307	12)	(308	4)	(309	2)	(314	2)
(315	21)	(316	6)	(317	2)	(318	3)	(319	1)
(323	1)	(327	1)	(329	1)	(330	1)	(331	4)
(332	2)	(333	6)	(334	2)	(335	1)	(336	1)
(337	1)	(342	1)	(344	1)	(346	2)	(347	1)
(351	2)	(352	1)	(358	1)	(359	1)	(361	1)
(365	1)	(367	1)	(376	1)	(381	1)	(399	1)
(402	1)	(404	2)	(405	5)	(406	2)	(412	1)
(414	1)	(420	1)	(421	2)	(422	1)	(424	1)
(425	1)	(428	1)	(432	1)	(439	1)	(455	1)
(456	1)	(462	1)	(465	1)	(475	1)	(479	1)
(480	1)	(495	1)	(502	1)	(504	1)	(510	1)
(516	1)	(517	1)	(520	1)	(523	1)	(524	1)
(528	1)	(529	2)	(531	1)	(542	1)	(543	1)
(545	1)	(547	1)	(548	1)	(552	1)	(560	1)
(566	1)	(571	1)	(590	1)
NAME: 12C_3380.0_1274EC11_Lanosta-8,24-dien-3-beta-ol (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 338001-10-1
RI: 3380
RT: 19.985
NUM PEAKS: 215
(70	99)	(72	17)	(73	1000)	(74	97)	(75	732)
(76	67)	(77	169)	(78	49)	(79	252)	(80	28)
(81	444)	(82	57)	(83	204)	(84	20)	(87	11)
(88	10)	(89	30)	(90	10)	(91	261)	(92	37)
(93	280)	(94	37)	(95	457)	(96	40)	(97	66)
(98	10)	(101	17)	(103	35)	(104	10)	(105	295)
(106	41)	(107	273)	(108	41)	(109	538)	(110	48)
(111	54)	(114	8)	(115	59)	(116	25)	(117	129)
(118	27)	(119	293)	(120	52)	(121	251)	(122	49)
(123	179)	(124	19)	(125	12)	(127	19)	(128	54)
(129	244)	(130	55)	(131	184)	(132	37)	(133	211)
(134	47)	(135	237)	(136	39)	(137	88)	(138	15)
(139	7)	(141	38)	(142	39)	(143	124)	(144	40)
(145	191)	(146	42)	(147	212)	(148	45)	(149	134)
(150	22)	(151	31)	(152	15)	(153	14)	(154	16)
(155	38)	(156	26)	(157	133)	(158	38)	(159	167)
(160	64)	(161	167)	(162	37)	(163	80)	(164	15)
(165	29)	(166	14)	(167	13)	(168	10)	(169	36)
(170	17)	(171	89)	(172	33)	(173	129)	(174	42)
(175	117)	(176	18)	(177	45)	(178	11)	(179	16)
(181	12)	(182	8)	(183	36)	(184	16)	(185	72)
(186	24)	(187	158)	(188	33)	(189	139)	(190	34)
(191	69)	(192	17)	(193	20)	(197	27)	(198	13)
(199	59)	(200	21)	(201	71)	(202	21)	(203	55)
(204	20)	(205	18)	(206	8)	(207	64)	(208	12)
(209	11)	(211	27)	(212	15)	(213	52)	(214	29)
(215	86)	(216	21)	(217	31)	(219	10)	(220	7)
(225	28)	(226	11)	(227	79)	(228	20)	(229	79)
(230	18)	(231	14)	(232	4)	(233	6)	(237	6)
(239	14)	(240	8)	(241	136)	(242	33)	(243	36)
(244	12)	(245	10)	(253	15)	(254	8)	(255	57)
(256	17)	(257	34)	(258	11)	(259	9)	(265	10)
(266	9)	(267	18)	(269	25)	(270	12)	(271	17)
(272	22)	(273	11)	(281	29)	(282	11)	(283	27)
(284	7)	(285	11)	(286	5)	(295	9)	(297	16)
(298	8)	(299	6)	(309	15)	(310	6)	(311	27)
(312	11)	(317	5)	(319	6)	(323	15)	(325	10)
(328	6)	(331	9)	(332	6)	(335	4)	(349	5)
(350	11)	(351	15)	(352	9)	(386	8)	(389	3)
(393	276)	(394	162)	(395	38)	(408	4)	(413	10)
(427	4)	(450	6)	(477	4)	(482	11)	(483	70)
(484	72)	(485	27)	(486	9)	(487	5)	(497	14)
(498	77)	(499	67)	(500	28)	(501	10)	(506	6)
NAME: 12C_3081.9_1160EC23_[808; Adenosine-5′-monophosphate
(5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 308001-10-1
RI: 3082
RT: 18.685
NUM PEAKS: 174
(70	5)	(71	5)	(72	18)	(73	1000)	(74	93)
(75	110)	(76	7)	(77	11)	(80	3)	(81	29)
(82	3)	(85	8)	(86	4)	(87	5)	(89	7)
(92	3)	(93	3)	(94	5)	(95	7)	(97	12)
(98	4)	(99	14)	(100	3)	(101	27)	(102	6)
(103	12)	(105	4)	(107	3)	(108	29)	(109	5)
(117	11)	(118	3)	(119	14)	(120	3)	(121	6)
(125	9)	(126	3)	(127	11)	(129	66)	(130	9)
(131	20)	(132	5)	(133	78)	(134	12)	(135	85)
(136	80)	(137	12)	(139	3)	(140	24)	(141	15)
(142	18)	(143	26)	(144	4)	(145	7)	(146	3)
(147	143)	(148	30)	(149	24)	(150	6)	(151	9)
(153	12)	(154	3)	(155	5)	(156	3)	(157	6)
(158	3)	(159	4)	(160	3)	(161	4)	(162	3)
(163	3)	(164	40)	(165	8)	(167	6)	(168	3)
(169	469)	(170	67)	(171	44)	(172	6)	(173	4)
(174	4)	(175	4)	(177	3)	(178	3)	(179	4)
(181	12)	(183	6)	(184	5)	(185	4)	(186	7)
(187	3)	(189	4)	(190	3)	(191	6)	(193	10)
(194	5)	(195	14)	(196	3)	(197	5)	(204	3)
(205	3)	(206	20)	(207	27)	(208	31)	(209	8)
(210	4)	(211	83)	(212	13)	(213	8)	(214	10)
(215	16)	(216	5)	(217	18)	(218	5)	(221	3)
(225	18)	(226	3)	(227	17)	(228	4)	(229	4)
(230	125)	(231	29)	(232	12)	(233	3)	(234	16)
(235	4)	(241	3)	(243	67)	(244	15)	(245	9)
(248	3)	(249	4)	(250	16)	(251	3)	(253	4)
(257	6)	(258	69)	(259	20)	(260	8)	(262	7)
(265	22)	(266	7)	(283	3)	(285	7)	(298	3)
(299	74)	(300	23)	(301	12)	(302	5)	(303	6)
(304	13)	(305	3)	(306	8)	(307	3)	(314	8)
(315	240)	(316	64)	(317	33)	(318	6)	(371	9)
(372	3)	(382	21)	(383	9)	(384	4)	(387	4)
(394	20)	(395	8)	(396	3)	(411	3)
NAME: 12C_2679.2_1160EC23_[837; alpha-D-Fructofuranose-1,6-
bisphosphate (7TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 268001-10-1
RI: 2679
RT: 16.787
NUM PEAKS: 170
(71	4)	(72	15)	(73	1000)	(74	88)	(75	110)
(76	6)	(77	9)	(81	8)	(82	21)	(83	7)
(85	5)	(86	3)	(87	4)	(89	5)	(96	13)
(97	7)	(98	4)	(99	6)	(100	3)	(101	15)
(102	6)	(103	33)	(104	4)	(105	3)	(109	8)
(111	5)	(113	12)	(115	8)	(116	5)	(117	21)
(118	3)	(119	6)	(125	5)	(127	6)	(128	3)
(129	86)	(130	14)	(131	20)	(133	53)	(134	7)
(135	13)	(137	4)	(140	13)	(141	17)	(142	11)
(143	24)	(144	6)	(145	5)	(146	3)	(147	199)
(148	32)	(149	29)	(150	3)	(151	9)	(153	3)
(155	9)	(156	8)	(157	17)	(158	4)	(159	3)
(163	3)	(167	3)	(169	12)	(177	9)	(181	7)
(182	3)	(183	11)	(184	4)	(187	3)	(189	10)
(190	7)	(191	37)	(192	6)	(193	10)	(195	10)
(196	5)	(197	4)	(199	3)	(200	14)	(201	4)
(202	3)	(203	3)	(204	37)	(205	17)	(206	5)
(207	25)	(208	5)	(209	5)	(210	3)	(211	49)
(212	8)	(213	6)	(214	11)	(215	57)	(216	14)
(217	63)	(218	14)	(219	8)	(221	33)	(222	9)
(223	5)	(225	29)	(226	6)	(227	16)	(228	3)
(229	9)	(230	68)	(231	23)	(232	7)	(241	6)
(243	10)	(244	3)	(255	5)	(257	36)	(258	9)
(259	5)	(269	3)	(270	4)	(271	15)	(272	4)
(273	3)	(281	7)	(283	8)	(284	3)	(285	9)
(295	10)	(296	3)	(297	3)	(298	7)	(299	124)
(300	34)	(301	18)	(302	3)	(303	7)	(305	3)
(313	5)	(314	7)	(315	166)	(316	46)	(317	24)
(318	5)	(319	7)	(328	22)	(329	7)	(330	3)
(341	3)	(343	6)	(345	4)	(347	6)	(348	3)
(355	3)	(356	4)	(357	10)	(358	3)	(361	3)
(369	7)	(370	3)	(371	3)	(373	7)	(387	17)
(388	7)	(389	4)	(423	3)	(436	3)	(444	5)
(445	24)	(446	11)	(447	6)	(513	3)	(589	6)
NAME: 12C_2339.5_1160EC23_[882; Pseudouridine (5TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 234001-10-1
RI: 2340
RT: 14.991
NUM PEAKS: 133
(70	4)	(72	16)	(73	1000)	(74	79)	(75	31)
(82	3)	(86	4)	(89	8)	(98	1)	(99	6)
(100	30)	(101	13)	(103	86)	(104	6)	(105	3)
(106	5)	(111	5)	(113	6)	(115	2)	(116	3)
(117	12)	(119	4)	(122	1)	(125	5)	(126	1)
(127	17)	(128	1)	(129	35)	(130	3)	(131	24)
(132	3)	(133	47)	(134	5)	(135	2)	(136	1)
(140	3)	(141	2)	(142	7)	(143	30)	(144	5)
(145	3)	(147	159)	(148	24)	(149	17)	(151	2)
(154	3)	(157	6)	(158	6)	(159	1)	(166	2)
(172	2)	(177	2)	(179	1)	(180	1)	(184	1)
(185	2)	(186	2)	(189	13)	(191	7)	(192	3)
(193	2)	(198	2)	(201	2)	(202	5)	(203	3)
(204	5)	(207	2)	(209	2)	(211	1)	(215	26)
(216	7)	(217	498)	(218	97)	(219	44)	(220	4)
(221	2)	(225	2)	(229	1)	(230	18)	(231	3)
(239	4)	(252	1)	(253	5)	(254	2)	(255	4)
(257	3)	(265	2)	(266	1)	(267	10)	(268	2)
(269	25)	(270	6)	(281	4)	(282	2)	(283	7)
(285	1)	(327	2)	(329	1)	(355	13)	(356	9)
(357	64)	(358	22)	(359	10)	(369	3)	(370	3)
(371	9)	(372	5)	(373	2)	(382	2)	(383	9)
(384	5)	(385	2)	(386	4)	(409	2)	(410	1)
(411	10)	(412	5)	(423	5)	(424	32)	(425	18)
(426	8)	(443	1)	(496	6)	(497	5)	(498	2)
(499	3)	(500	2)	(501	2)	(513	1)	(514	3)
(589	5)	(590	2)	(591	2)
NAME: 12C_2651.1_1160EC15_[721; Adenosine (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 265001-10-1
RI: 2651
RT: 16.639
NUM PEAKS: 46
(73	1000)	(74	67)	(76	6)	(79	15)	(101	15)
(103	102)	(110	12)	(116	5)	(129	17)	(133	46)
(143	28)	(147	115)	(148	6)	(157	10)	(169	19)
(186	5)	(192	76)	(202	5)	(204	21)	(206	22)
(208	59)	(217	134)	(218	35)	(230	199)	(231	35)
(236	182)	(237	39)	(243	34)	(245	92)	(246	19)
(259	14)	(266	24)	(279	12)	(287	6)	(322	28)
(335	15)	(374	3)	(375	7)	(385	8)	(463	8)
(475	16)	(495	5)	(502	5)	(519	9)	(524	6)
(540	8)
NAME: 12C_1924.2_1313EC57_Mannitol (6TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 193002-10-1
RI: 1924
RT: 12.009
NUM PEAKS: 126
(70	2)	(72	14)	(73	1000)	(74	88)	(75	45)
(83	11)	(87	6)	(88	5)	(89	31)	(90	3)
(97	9)	(99	4)	(101	25)	(102	4)	(103	188)
(104	16)	(111	2)	(113	4)	(115	4)	(116	5)
(117	120)	(118	11)	(119	9)	(127	2)	(129	93)
(130	10)	(131	32)	(132	3)	(133	60)	(134	8)
(135	5)	(141	2)	(142	1)	(143	13)	(144	2)
(145	4)	(147	324)	(148	49)	(149	26)	(150	3)
(151	2)	(157	64)	(158	8)	(159	4)	(161	3)
(163	3)	(169	6)	(170	1)	(175	5)	(177	2)
(183	6)	(186	1)	(189	43)	(190	10)	(191	42)
(192	6)	(193	2)	(203	4)	(204	46)	(205	167)
(206	32)	(207	13)	(215	1)	(216	2)	(217	167)
(218	34)	(219	15)	(220	1)	(221	5)	(222	1)
(229	17)	(230	6)	(231	17)	(232	4)	(233	1)
(239	1)	(246	1)	(249	1)	(250	1)	(252	1)
(255	7)	(256	2)	(257	1)	(259	6)	(260	1)
(277	6)	(278	3)	(279	1)	(291	6)	(292	3)
(293	1)	(305	7)	(306	5)	(307	21)	(308	7)
(309	2)	(318	9)	(319	140)	(320	47)	(321	20)
(322	4)	(323	1)	(329	1)	(330	2)	(331	16)
(332	6)	(333	2)	(334	1)	(345	5)	(346	2)
(397	1)	(409	1)	(419	2)	(420	2)	(421	4)
(422	1)	(423	1)	(424	1)	(433	1)	(477	1)
(485	1)	(525	1)	(526	1)	(529	1)	(552	1)
(579	1)
NAME: 12C_1920.1_1313EC57_[529; Methylcitric acid (4TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 192007-10-1
RI: 1920
RT: 11.983
NUM PEAKS: 157
(72	34)	(73	1000)	(74	107)	(75	160)	(76	8)
(77	7)	(80	2)	(81	13)	(83	4)	(89	11)
(90	3)	(91	5)	(92	2)	(97	16)	(99	8)
(101	15)	(104	7)	(105	11)	(109	8)	(116	16)
(118	7)	(119	7)	(122	2)	(125	35)	(127	6)
(129	29)	(131	41)	(133	77)	(134	11)	(135	10)
(136	3)	(141	3)	(143	12)	(144	5)	(145	4)
(147	314)	(148	50)	(149	53)	(150	6)	(151	3)
(152	2)	(153	11)	(155	22)	(159	2)	(161	3)
(163	3)	(169	12)	(170	3)	(171	16)	(173	7)
(181	5)	(183	3)	(185	3)	(189	13)	(190	6)
(192	3)	(193	2)	(197	30)	(198	4)	(199	9)
(203	6)	(204	29)	(207	7)	(208	2)	(209	3)
(210	2)	(215	4)	(216	3)	(218	18)	(219	6)
(221	19)	(222	3)	(225	5)	(226	2)	(227	3)
(242	3)	(243	50)	(244	12)	(245	11)	(246	2)
(247	1)	(248	1)	(249	2)	(251	1)	(252	2)
(259	4)	(271	7)	(273	2)	(278	2)	(286	3)
(287	106)	(288	27)	(289	11)	(290	3)	(291	3)
(292	2)	(293	2)	(299	6)	(300	1)	(301	2)
(305	4)	(310	1)	(314	1)	(315	1)	(325	3)
(332	3)	(333	3)	(334	3)	(335	1)	(336	2)
(337	1)	(345	1)	(347	3)	(359	1)	(360	4)
(361	20)	(362	6)	(376	2)	(377	10)	(378	3)
(386	2)	(387	1)	(388	1)	(389	5)	(403	1)
(404	1)	(408	1)	(409	1)	(410	1)	(411	1)
(414	2)	(424	1)	(429	1)	(430	1)	(439	2)
(443	1)	(449	1)	(453	1)	(456	1)	(461	3)
(477	1)	(478	4)	(479	7)	(480	4)	(481	3)
(482	1)	(485	1)	(493	2)	(496	2)	(497	2)
(508	1)	(510	1)	(526	2)	(529	1)	(547	1)
(555	1)	(558	1)
NAME: 12C_1544.5_1313EC75_Erythronic acid (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 154001-10-1
RI: 1545
RT: 9.099
NUM PEAKS: 72
(70	335)	(71	4)	(72	13)	(73	1000)	(74	78)
(83	10)	(89	22)	(99	5)	(101	12)	(102	92)
(103	103)	(104	12)	(112	122)	(113	11)	(117	148)
(118	12)	(119	13)	(129	35)	(130	74)	(131	35)
(132	8)	(133	70)	(134	8)	(135	6)	(136	2)
(139	2)	(143	33)	(144	9)	(147	485)	(148	79)
(149	44)	(150	5)	(152	3)	(163	5)	(167	2)
(177	17)	(178	4)	(180	6)	(181	3)	(185	3)
(189	22)	(190	3)	(196	1)	(203	7)	(204	18)
(205	100)	(206	18)	(214	35)	(215	2)	(217	84)
(218	16)	(219	12)	(220	121)	(229	10)	(239	6)
(241	7)	(242	2)	(254	26)	(255	5)	(256	2)
(269	3)	(291	19)	(292	138)	(293	41)	(294	17)
(305	2)	(319	8)	(320	2)	(321	2)	(379	2)
(409	3)	(535	1)
NAME: 12C_1291.0_1185EK01_Leucine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 129002-01-1
RI: 1291
NUM PEAKS: 98
(70	21)	(71	10)	(72	27)	(73	1000)	(74	112)
(75	178)	(76	14)	(77	55)	(78	5)	(79	8)
(80	2)	(81	1)	(82	4)	(83	3)	(84	13)
(85	7)	(86	46)	(87	10)	(88	4)	(89	4)
(90	1)	(91	1)	(92	2)	(93	1)	(94	1)
(95	1)	(96	5)	(97	3)	(98	6)	(99	10)
(100	89)	(101	17)	(102	168)	(103	44)	(104	9)
(105	5)	(110	1)	(111	1)	(112	3)	(113	2)
(114	4)	(115	25)	(116	32)	(117	25)	(118	5)
(119	5)	(126	2)	(127	1)	(128	23)	(129	9)
(130	41)	(131	19)	(132	20)	(133	41)	(134	7)
(135	3)	(140	1)	(142	14)	(143	4)	(144	5)
(145	1)	(146	4)	(147	117)	(148	19)	(149	10)
(150	1)	(156	3)	(157	2)	(158	720)	(159	105)
(160	32)	(161	3)	(163	1)	(170	8)	(171	2)
(172	1)	(174	3)	(175	2)	(176	2)	(177	2)
(186	1)	(188	1)	(191	1)	(202	1)	(203	3)
(204	2)	(205	4)	(206	1)	(207	1)	(218	21)
(219	5)	(220	2)	(231	1)	(232	25)	(233	6)
(234	2)	(260	7)	(261	2)
NANE: 12C_1273.1_1313EC43_[938; Sulfuric acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 127005-10-1
RI: 1273
RT: 6.066
NUM PEAKS: 344
(72	37)	(73	278)	(74	26)	(76	10)	(83	5)
(84	13)	(88	7)	(89	23)	(90	7)	(94	4)
(95	11)	(98	7)	(107	12)	(108	9)	(109	7)
(111	6)	(112	6)	(113	5)	(114	15)	(115	17)
(116	16)	(118	12)	(119	13)	(120	9)	(122	9)
(123	18)	(125	12)	(128	6)	(130	4)	(132	30)
(133	33)	(134	18)	(137	5)	(138	10)	(139	28)
(140	8)	(141	10)	(143	7)	(144	4)	(145	9)
(147	1000)	(148	179)	(149	106)	(150	17)	(151	7)
(152	7)	(153	6)	(154	8)	(155	4)	(156	6)
(158	7)	(159	9)	(160	6)	(162	10)	(164	4)
(165	5)	(168	9)	(169	7)	(170	6)	(171	6)
(172	5)	(173	5)	(177	6)	(181	7)	(182	8)
(184	7)	(185	5)	(186	9)	(187	7)	(188	7)
(189	6)	(190	6)	(191	7)	(193	3)	(194	4)
(197	8)	(198	7)	(201	5)	(202	6)	(205	8)
(206	3)	(208	6)	(209	6)	(210	6)	(211	8)
(216	6)	(217	8)	(218	6)	(222	5)	(223	6)
(224	4)	(226	7)	(227	187)	(228	32)	(229	28)
(230	11)	(233	4)	(234	2)	(235	5)	(236	8)
(237	7)	(238	6)	(239	6)	(240	7)	(241	6)
(242	7)	(243	8)	(244	6)	(245	8)	(247	8)
(249	6)	(250	6)	(252	8)	(253	7)	(254	9)
(255	8)	(256	8)	(257	4)	(258	8)	(262	7)
(263	7)	(264	4)	(265	8)	(267	9)	(270	8)
(271	9)	(272	9)	(275	9)	(277	11)	(279	12)
(280	12)	(281	9)	(282	10)	(283	8)	(284	7)
(288	9)	(289	7)	(292	7)	(293	8)	(296	5)
(297	8)	(300	9)	(301	6)	(302	10)	(303	3)
(306	4)	(308	3)	(309	4)	(310	5)	(311	4)
(313	5)	(314	4)	(316	8)	(317	6)	(319	5)
(320	4)	(322	7)	(325	6)	(326	9)	(327	6)
(328	10)	(329	8)	(330	9)	(331	7)	(332	7)
(333	8)	(334	5)	(335	6)	(336	6)	(338	5)
(341	6)	(342	7)	(345	6)	(346	7)	(347	8)
(348	7)	(349	7)	(350	6)	(351	9)	(352	6)
(353	9)	(354	12)	(355	6)	(356	9)	(358	11)
(360	4)	(361	7)	(362	8)	(363	13)	(369	12)
(373	8)	(374	8)	(375	15)	(376	8)	(381	9)
(382	7)	(383	7)	(384	11)	(385	10)	(386	12)
(388	10)	(389	12)	(393	6)	(394	6)	(395	9)
(396	16)	(398	7)	(400	11)	(401	10)	(402	9)
(403	8)	(406	8)	(407	9)	(408	8)	(409	7)
(410	7)	(411	4)	(415	7)	(416	8)	(417	8)
(418	7)	(419	5)	(420	7)	(421	6)	(422	7)
(423	4)	(424	6)	(425	10)	(426	4)	(428	5)
(429	7)	(430	10)	(431	8)	(432	4)	(433	4)
(435	5)	(436	7)	(439	6)	(440	6)	(441	10)
(442	7)	(443	5)	(444	5)	(445	7)	(446	6)
(449	8)	(452	9)	(453	10)	(454	8)	(457	4)
(458	7)	(459	10)	(460	11)	(462	8)	(463	10)
(465	10)	(466	12)	(467	7)	(468	9)	(469	8)
(470	11)	(471	8)	(472	6)	(474	8)	(475	6)
(476	7)	(477	10)	(478	9)	(479	6)	(481	9)
(482	11)	(483	5)	(484	6)	(485	8)	(486	14)
(487	9)	(488	7)	(489	5)	(492	8)	(494	10)
(495	7)	(496	11)	(498	8)	(499	11)	(500	11)
(502	11)	(503	10)	(505	6)	(506	12)	(509	4)
(510	6)	(511	6)	(512	8)	(513	8)	(514	5)
(516	7)	(517	12)	(518	8)	(519	5)	(521	7)
(522	9)	(523	5)	(524	7)	(525	5)	(526	9)
(528	9)	(529	12)	(530	6)	(531	7)	(532	7)
(533	7)	(534	7)	(535	9)	(536	4)	(537	11)
(538	8)	(539	4)	(541	7)	(545	6)	(546	4)
(548	9)	(549	8)	(551	5)	(552	7)	(553	2)
(555	5)	(556	3)	(557	4)	(558	7)	(559	4)
(561	6)	(563	3)	(564	4)	(565	4)	(567	3)
(570	5)	(572	6)	(573	4)	(578	4)	(579	4)
(580	3)	(583	3)	(589	5)	(595	2)
NAME: 12C_1269.8_1135EC44_Urea (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 127002-01-1
RI: 1270
RT: 402.296
RSN: 2975.0
NUM PEAKS: 51
(70	62)	(71	56)	(72	79)	(73	377)	(74	147)
(75	115)	(76	11)	(77	6)	(78	21)	(79	64)
(80	5)	(84	10)	(85	24)	(86	21)	(87	78)
(88	10)	(90	6)	(99	136)	(100	100)	(101	33)
(102	20)	(103	12)	(105	8)	(111	5)	(113	15)
(114	15)	(115	31)	(116	12)	(117	6)	(130	68)
(131	67)	(132	56)	(133	31)	(134	6)	(146	66)
(147	1000)	(148	161)	(149	78)	(150	7)	(155	4)
(157	15)	(171	158)	(172	29)	(173	65)	(174	11)
(175	4)	(186	9)	(189	434)	(190	79)	(191	35)
(204	21)
NAME: 12C_1723.7_1160EC15_2-Aminoadipic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 172006-10-1
RI: 1724
RT: 10.996
NUM PEAKS: 183
(70	20)	(71	15)	(72	35)	(73	1000)	(74	100)
(75	283)	(76	21)	(77	23)	(78	5)	(79	9)
(80	12)	(81	8)	(82	6)	(83	11)	(85	28)
(86	15)	(87	9)	(88	5)	(89	6)	(91	2)
(92	1)	(93	15)	(94	2)	(95	9)	(96	8)
(97	20)	(98	47)	(99	17)	(100	135)	(101	24)
(102	12)	(104	5)	(107	2)	(108	10)	(109	3)
(110	3)	(111	9)	(112	9)	(113	4)	(114	13)
(115	86)	(116	30)	(117	29)	(118	5)	(119	7)
(121	1)	(122	1)	(123	4)	(124	2)	(125	2)
(126	5)	(127	4)	(128	219)	(129	199)	(130	36)
(131	53)	(132	23)	(133	58)	(134	9)	(135	6)
(136	1)	(137	3)	(138	3)	(141	2)	(142	8)
(143	7)	(144	2)	(145	6)	(146	3)	(147	178)
(148	31)	(149	39)	(150	6)	(151	14)	(152	4)
(153	4)	(154	33)	(159	3)	(161	2)	(162	1)
(163	12)	(164	3)	(165	1)	(168	3)	(169	1)
(170	37)	(171	6)	(172	13)	(174	10)	(175	2)
(182	13)	(183	3)	(187	1)	(188	11)	(193	2)
(198	1)	(200	2)	(202	8)	(203	18)	(208	1)
(213	2)	(216	4)	(217	304)	(218	87)	(219	34)
(220	5)	(221	6)	(228	8)	(231	1)	(232	2)
(233	2)	(234	1)	(235	1)	(242	2)	(243	11)
(244	71)	(245	18)	(246	8)	(250	1)	(251	1)
(252	1)	(254	2)	(256	1)	(259	3)	(260	357)
(261	83)	(262	33)	(263	5)	(266	1)	(272	28)
(273	6)	(274	3)	(278	1)	(286	1)	(287	1)
(288	6)	(289	2)	(290	1)	(291	7)	(292	2)
(293	2)	(294	1)	(301	2)	(302	2)	(313	1)
(317	1)	(318	1)	(326	1)	(334	3)	(335	2)
(337	1)	(342	1)	(348	1)	(361	1)	(362	15)
(363	6)	(364	3)	(376	1)	(377	9)	(378	4)
(379	1)	(391	1)	(393	1)	(417	1)	(418	2)
(428	1)	(438	1)	(450	1)	(465	1)	(472	1)
(478	1)	(486	1)	(497	1)	(503	1)	(513	1)
(523	1)	(529	1)	(532	1)	(537	1)	(540	1)
(541	1)	(547	1)	(562	1)
NAME: 12C_1739.1_1274EC11_Aspartic acid (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 174003-10-1
RI: 1739
RT: 11.121
NUM PEAKS: 117
(70	40)	(71	24)	(72	30)	(73	1000)	(74	102)
(79	20)	(80	14)	(88	6)	(89	30)	(92	5)
(94	9)	(96	9)	(98	9)	(99	46)	(100	58)
(105	24)	(106	9)	(107	5)	(108	4)	(113	7)
(114	10)	(121	4)	(124	5)	(127	21)	(130	26)
(131	23)	(133	89)	(134	11)	(135	5)	(141	13)
(142	8)	(143	22)	(144	6)	(145	4)	(146	13)
(149	25)	(150	10)	(157	22)	(158	19)	(159	36)
(160	11)	(161	8)	(162	3)	(163	83)	(164	17)
(169	12)	(171	16)	(172	75)	(173	25)	(177	7)
(183	10)	(185	18)	(188	6)	(191	26)	(197	4)
(199	10)	(202	33)	(205	243)	(206	45)	(207	23)
(213	6)	(215	34)	(216	13)	(221	26)	(222	9)
(223	7)	(242	4)	(244	8)	(246	6)	(247	6)
(257	5)	(259	6)	(262	5)	(264	4)	(273	26)
(275	9)	(276	5)	(279	21)	(280	9)	(287	12)
(288	21)	(289	22)	(290	24)	(291	8)	(299	8)
(302	5)	(304	31)	(306	7)	(316	5)	(317	7)
(330	7)	(331	13)	(332	6)	(347	8)	(363	14)
(364	7)	(365	5)	(378	8)	(379	5)	(380	6)
(382	3)	(406	14)	(407	10)	(421	3)	(422	5)
(424	7)	(430	5)	(432	5)	(454	6)	(498	7)
(506	4)	(511	5)	(519	4)	(527	4)	(529	4)
(553	4)	(565	4)
NAME: 12C_2225.6_1178EC20_Tryptophan (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 223001-10-1
RI: 2226
RT: 14.362
NUM PEAKS: 95
(72	12)	(73	1000)	(76	6)	(77	12)	(91	3)
(92	3)	(94	3)	(96	25)	(100	13)	(103	3)
(105	8)	(106	3)	(110	8)	(116	15)	(122	3)
(124	3)	(128	7)	(129	32)	(130	19)	(131	41)
(132	42)	(133	21)	(134	8)	(138	3)	(142	3)
(145	48)	(146	17)	(147	29)	(148	5)	(152	7)
(155	3)	(156	9)	(159	9)	(160	8)	(161	6)
(170	3)	(173	5)	(175	3)	(180	8)	(184	6)
(187	12)	(188	8)	(189	7)	(190	8)	(200	11)
(201	5)	(202	705)	(203	155)	(204	45)	(215	8)
(218	17)	(219	30)	(220	10)	(221	5)	(222	5)
(229	3)	(230	8)	(231	7)	(232	3)	(233	4)
(235	7)	(236	3)	(246	3)	(248	3)	(257	3)
(261	4)	(264	6)	(265	6)	(291	38)	(292	15)
(293	6)	(303	4)	(327	4)	(337	4)	(338	4)
(351	4)	(367	3)	(379	3)	(394	3)	(406	4)
(407	8)	(408	9)	(409	3)	(421	3)	(422	10)
(423	8)	(424	4)	(425	3)	(427	3)	(437	4)
(446	3)	(462	5)	(496	3)	(542	3)	(564	3)
NAME: 12C_2770.4_1160EC15_[626; 5′-Methylthioadenosine (3TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 277004-10-1
RI: 2770
RT: 17.269
NUM PEAKS: 24
(73	1000)	(74	105)	(87	43)	(101	75)	(108	46)
(115	35)	(116	53)	(119	32)	(127	34)	(135	63)
(136	276)	(137	30)	(148	36)	(164	692)	(165	43)
(169	261)	(175	769)	(176	98)	(177	35)	(188	441)
(190	35)	(208	45)	(234	13)	(426	28)
NAME: 12C_1324.1_1313EC07_Nicotinic acid (1TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 133004-10-1
RI: 1324
RT: 6.689
NUM PEAKS: 17
(78	769)	(79	88)	(83	111)	(106	622)	(107	47)
(110	11)	(111	38)	(112	48)	(136	836)	(137	90)
(138	26)	(141	49)	(180	1000)	(181	149)	(182	36)
(186	61)	(195	41)
NAME: 12C_2427.5_1313EC07_[931;
myo-Inositol-1-phosphate (7TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 243001-10-1
RI: 2428
RT: 14.977
NUM PEAKS: 283
(70	3)	(71	3)	(72	16)	(73	1000)	(74	89)
(75	76)	(76	4)	(77	10)	(78	1)	(79	3)
(80	1)	(81	14)	(82	2)	(83	4)	(84	1)
(85	5)	(86	2)	(87	6)	(88	2)	(89	5)
(90	1)	(91	3)	(92	1)	(93	2)	(94	1)
(95	2)	(96	2)	(97	2)	(98	2)	(99	5)
(100	1)	(101	8)	(102	4)	(103	25)	(105	6)
(106	2)	(107	3)	(108	1)	(109	5)	(110	1)
(111	6)	(112	1)	(113	5)	(114	1)	(115	7)
(116	5)	(117	7)	(118	1)	(119	6)	(120	1)
(121	3)	(123	1)	(125	2)	(126	1)	(127	6)
(128	1)	(129	36)	(130	4)	(131	21)	(132	4)
(133	64)	(134	9)	(135	13)	(136	2)	(137	6)
(138	1)	(139	2)	(140	1)	(141	3)	(142	3)
(143	18)	(144	2)	(145	3)	(146	1)	(147	252)
(148	41)	(149	26)	(150	3)	(151	6)	(152	1)
(153	5)	(154	2)	(155	5)	(156	4)	(157	5)
(158	1)	(159	2)	(160	1)	(161	3)	(162	1)
(163	3)	(164	1)	(165	2)	(166	1)	(167	2)
(168	1)	(169	5)	(170	1)	(171	1)	(173	1)
(175	3)	(176	1)	(177	3)	(178	1)	(179	2)
(180	1)	(181	8)	(182	2)	(183	4)	(184	1)
(185	1)	(187	1)	(189	8)	(190	7)	(191	47)
(192	9)	(193	12)	(194	2)	(195	4)	(196	1)
(197	2)	(199	1)	(201	2)	(202	1)	(203	2)
(204	15)	(205	7)	(206	2)	(207	15)	(208	4)
(209	3)	(210	2)	(211	35)	(212	6)	(213	4)
(214	1)	(215	4)	(216	2)	(217	46)	(218	10)
(219	4)	(221	8)	(222	2)	(223	1)	(224	1)
(225	9)	(226	2)	(227	11)	(228	3)	(229	2)
(230	11)	(231	4)	(232	1)	(233	1)	(235	1)
(237	1)	(239	2)	(240	1)	(241	2)	(242	1)
(243	11)	(244	3)	(245	3)	(246	9)	(247	2)
(248	1)	(249	1)	(251	1)	(252	1)	(253	1)
(254	1)	(255	8)	(256	2)	(257	3)	(258	1)
(259	1)	(265	3)	(266	1)	(267	1)	(268	1)
(269	3)	(270	2)	(271	3)	(272	1)	(273	1)
(278	1)	(283	4)	(284	2)	(285	7)	(286	2)
(287	1)	(291	5)	(292	2)	(293	1)	(297	1)
(298	12)	(299	108)	(300	32)	(301	17)	(302	3)
(303	1)	(304	2)	(305	8)	(306	4)	(307	2)
(308	1)	(312	1)	(313	4)	(314	11)	(315	89)
(316	26)	(317	25)	(318	104)	(319	35)	(320	15)
(321	3)	(322	1)	(327	1)	(328	1)	(329	1)
(330	1)	(331	2)	(332	1)	(333	1)	(340	1)
(341	2)	(342	3)	(343	8)	(344	4)	(345	5)
(346	2)	(347	1)	(357	1)	(358	1)	(359	1)
(360	1)	(367	1)	(368	1)	(369	1)	(370	1)
(371	1)	(372	2)	(373	6)	(374	3)	(375	1)
(385	2)	(386	11)	(387	39)	(388	19)	(389	19)
(390	6)	(391	3)	(392	1)	(417	1)	(418	1)
(419	2)	(420	1)	(421	1)	(428	1)	(429	3)
(430	1)	(431	2)	(432	5)	(433	4)	(434	2)
(435	1)	(441	1)	(442	1)	(443	1)	(444	1)
(455	1)	(456	1)	(457	1)	(458	1)	(459	1)
(460	1)	(461	1)	(462	1)	(469	1)	(470	2)
(471	1)	(472	1)	(507	1)
NAME: 12C_2000.0_1313EC07_Panthotenic acid (3TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 200006-10-1
RI: 2000
RT: 12.490
NUM PEAKS: 107
(78	209)	(79	192)	(80	14)	(108	92)	(109	16)
(123	74)	(124	132)	(127	69)	(128	70)	(129	254)
(143	25)	(157	1000)	(166	33)	(170	38)	(182	1)
(184	30)	(185	15)	(197	4)	(198	16)	(201	777)
(202	71)	(247	119)	(274	8)	(284	7)	(285	26)
(286	9)	(290	82)	(291	871)	(292	113)	(330	17)
(346	72)	(347	28)	(359	43)	(360	3)	(361	18)
(374	21)	(375	21)	(386	18)	(390	14)	(391	15)
(406	68)	(420	168)	(421	85)	(433	7)	(434	44)
(445	66)	(446	27)	(448	20)	(449	1)	(450	5)
(463	50)	(465	16)	(467	4)	(468	5)	(475	3)
(480	18)	(481	13)	(482	53)	(487	55)	(493	34)
(494	12)	(496	29)	(497	17)	(502	9)	(505	28)
(506	19)	(510	5)	(511	55)	(514	35)	(515	15)
(516	7)	(519	67)	(522	73)	(523	12)	(524	49)
(525	1)	(526	3)	(534	60)	(539	64)	(540	13)
(543	76)	(545	5)	(547	57)	(548	15)	(549	20)
(551	20)	(552	68)	(553	1)	(557	14)	(562	4)
(563	6)	(569	8)	(570	37)	(575	6)	(577	26)
(579	13)	(580	16)	(582	12)	(583	25)	(585	13)
(586	14)	(588	28)	(591	12)	(593	12)	(595	10)
(596	14)	(597	2)
NAME: 12C_1292.9_1313EC11_Leucine (2TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 129002-10-1
RI: 1293
RT: 6.287
NUM PEAKS: 4
(79	83)	(158	1000)	(159	20)	(232	2)
NAME: 12C_1490.1_2119DC04_[545;
2,3-Dimethylsuccinic acid (2TMS)]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 149003-10-1
RI: 1490
RT: 20.245
NUM PEAKS: 166
(41	217)	(42	21)	(43	227)	(44	61)	(45	122)
(47	52)	(50	20)	(52	23)	(53	34)	(54	11)
(57	15)	(58	41)	(59	316)	(60	26)	(61	65)
(62	6)	(63	11)	(65	17)	(66	6)	(67	79)
(68	21)	(69	185)	(70	11)	(71	52)	(72	11)
(73	408)	(74	32)	(75	1000)	(76	82)	(77	49)
(79	35)	(81	30)	(82	19)	(83	116)	(84	6)
(85	123)	(86	13)	(89	734)	(90	61)	(91	64)
(92	7)	(93	8)	(95	128)	(96	18)	(97	46)
(98	10)	(99	55)	(103	19)	(105	44)	(107	8)
(108	2)	(110	4)	(111	9)	(113	267)	(114	22)
(119	9)	(120	4)	(123	15)	(125	17)	(127	72)
(131	84)	(132	11)	(137	7)	(139	2)	(141	20)
(143	479)	(144	55)	(145	114)	(146	42)	(147	826)
(148	134)	(149	30)	(154	5)	(155	79)	(156	11)
(157	278)	(158	38)	(159	237)	(160	27)	(161	85)
(162	24)	(163	355)	(164	53)	(165	34)	(166	7)
(169	8)	(170	18)	(173	41)	(174	13)	(179	3)
(180	6)	(185	31)	(186	8)	(187	44)	(191	310)
(192	43)	(193	30)	(196	4)	(197	3)	(201	59)
(207	435)	(208	64)	(209	47)	(210	7)	(212	2)
(213	5)	(215	14)	(216	7)	(217	12)	(226	3)
(229	72)	(231	184)	(232	33)	(239	2)	(244	2)
(247	174)	(248	36)	(249	20)	(250	5)	(254	5)
(258	3)	(259	28)	(261	24)	(262	3)	(270	3)
(271	3)	(275	362)	(276	92)	(277	35)	(278	5)
(291	87)	(292	21)	(293	7)	(299	4)	(301	2)
(313	3)	(319	46)	(320	10)	(321	2)	(322	2)
(333	3)	(346	2)	(354	2)	(356	2)	(371	2)
(380	3)	(388	2)	(397	2)	(407	3)	(434	2)
(439	3)	(453	2)	(466	3)	(476	2)	(479	3)
(515	2)	(521	2)	(527	2)	(533	2)	(552	2)
(562	3)	(567	2)	(579	2)	(594	2)	(596	5)
(598	7)
NAME: 12C_2816.0_2119DC04_[542; Maltose methoxyamine
{BP} (8TMS); alpha-D-Glc-(1,4)-alpha-D-Glc]
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
CASNO: 282003-10-1
RI: 2816
RT: 41.182
NUM PEAKS: 75
(44	171)	(48	62)	(64	42)	(73	1000)	(82	73)
(88	62)	(103	130)	(104	92)	(108	67)	(111	127)
(129	273)	(130	78)	(133	147)	(143	44)	(147	245)
(152	34)	(167	53)	(169	195)	(172	33)	(175	40)
(179	127)	(181	52)	(191	520)	(192	167)	(197	50)
(202	43)	(207	109)	(214	26)	(215	29)	(217	105)
(218	44)	(220	30)	(229	57)	(236	29)	(241	39)
(242	28)	(243	110)	(244	76)	(246	29)	(251	35)
(252	59)	(267	42)	(270	47)	(275	32)	(281	53)
(319	64)	(321	44)	(323	32)	(333	45)	(353	24)
(357	55)	(361	166)	(362	69)	(363	56)	(386	29)
(393	25)	(400	22)	(407	40)	(431	37)	(439	27)
(443	24)	(457	24)	(464	36)	(469	41)	(488	29)
(506	37)	(507	25)	(509	37)	(521	27)	(523	25)
(530	33)	(550	24)	(581	26)	(587	26)	(597	24)
NAME: 12C_1685.1_1313EC57_Ribose methoxyamine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer |RI: 1685 |RI:
1685 |RI: 1685
CASNO: 168002-10-1
RI: 1685
RT: 10.186
SOURCE: C: \NISTMS\AMDIS32\LIB\MS_RI.msp
NUM PEAKS: 431
(70	75)	(71	28)	(73	1000)	(74	24)	(78	10)
(82	16)	(83	39)	(84	24)	(85	26)	(86	7)
(87	13)	(88	10)	(89	66)	(90	11)	(91	28)
(92	6)	(95	5)	(96	4)	(97	4)	(98	8)
(99	17)	(101	33)	(102	5)	(103	282)	(104	31)
(105	37)	(106	6)	(107	4)	(108	2)	(109	21)
(111	5)	(112	10)	(113	17)	(117	59)	(119	18)
(120	5)	(121	5)	(122	4)	(123	4)	(126	9)
(127	8)	(128	18)	(129	43)	(133	69)	(135	8)
(136	2)	(137	6)	(138	5)	(139	5)	(140	15)
(143	6)	(144	40)	(145	19)	(147	244)	(148	42)
(149	17)	(151	6)	(152	4)	(153	4)	(155	55)
(156	12)	(157	8)	(158	10)	(160	127)	(161	23)
(162	11)	(163	11)	(164	6)	(165	4)	(166	3)
(167	7)	(168	6)	(170	7)	(171	4)	(172	7)
(173	27)	(174	19)	(175	12)	(176	5)	(177	6)
(178	5)	(179	3)	(181	5)	(182	7)	(183	5)
(184	7)	(186	6)	(187	7)	(189	44)	(190	17)
(191	17)	(192	6)	(194	6)	(195	7)	(196	5)
(197	6)	(198	6)	(199	12)	(200	18)	(201	9)
(203	8)	(204	16)	(205	34)	(206	12)	(207	5)
(208	4)	(209	5)	(210	3)	(212	4)	(213	11)
(216	8)	(217	133)	(218	30)	(219	16)	(221	6)
(222	5)	(223	5)	(224	3)	(225	3)	(228	4)
(229	5)	(230	8)	(233	19)	(234	8)	(235	5)
(236	3)	(237	4)	(239	2)	(240	6)	(241	2)
(242	6)	(245	12)	(246	7)	(247	5)	(248	6)
(249	3)	(250	6)	(251	5)	(252	4)	(254	6)
(255	4)	(256	6)	(257	7)	(260	3)	(261	4)
(262	9)	(263	15)	(264	8)	(265	6)	(266	5)
(267	4)	(268	6)	(269	5)	(270	5)	(271	6)
(272	5)	(273	4)	(274	5)	(276	6)	(277	14)
(278	6)	(279	6)	(280	3)	(281	5)	(282	5)
(283	3)	(284	4)	(285	3)	(286	6)	(287	10)
(289	5)	(290	31)	(291	15)	(292	8)	(293	6)
(294	5)	(295	5)	(296	5)	(297	5)	(298	4)
(299	7)	(300	5)	(302	7)	(303	3)	(304	2)
(306	3)	(307	42)	(308	15)	(309	9)	(310	6)
(311	4)	(313	3)	(314	3)	(315	2)	(317	3)
(318	4)	(319	6)	(322	3)	(323	3)	(324	4)
(325	4)	(326	4)	(327	5)	(328	3)	(329	2)
(330	3)	(331	4)	(332	6)	(335	5)	(336	4)
(337	5)	(338	5)	(339	4)	(342	3)	(343	2)
(344	2)	(345	2)	(346	3)	(347	4)	(349	4)
(350	2)	(351	4)	(352	7)	(353	5)	(354	3)
(355	2)	(357	3)	(358	5)	(359	4)	(360	5)
(361	3)	(362	5)	(363	2)	(364	6)	(365	7)
(366	6)	(367	6)	(368	4)	(370	3)	(371	3)
(372	5)	(373	5)	(374	4)	(375	2)	(377	4)
(379	3)	(380	4)	(381	6)	(382	4)	(383	4)
(384	3)	(385	3)	(386	3)	(387	5)	(388	4)
(389	3)	(390	5)	(391	4)	(392	3)	(393	4)
(394	3)	(395	3)	(396	4)	(397	4)	(399	4)
(401	3)	(402	5)	(403	4)	(404	5)	(405	3)
(406	4)	(407	5)	(408	2)	(411	7)	(412	5)
(413	5)	(414	5)	(415	4)	(416	4)	(419	4)
(420	6)	(421	4)	(422	2)	(423	2)	(424	4)
(425	4)	(426	6)	(427	3)	(428	5)	(429	6)
(430	4)	(431	2)	(432	2)	(434	5)	(435	4)
(436	6)	(437	3)	(439	3)	(440	4)	(442	2)
(443	5)	(444	5)	(445	5)	(446	4)	(447	3)
(448	5)	(449	6)	(450	3)	(451	3)	(452	5)
(453	4)	(454	2)	(455	4)	(456	4)	(457	6)
(458	5)	(459	3)	(460	3)	(461	2)	(462	6)
(463	3)	(465	3)	(466	3)	(467	5)	(468	5)
(469	5)	(470	4)	(471	2)	(474	3)	(475	2)
(477	2)	(478	4)	(479	3)	(480	3)	(481	4)
(482	4)	(483	2)	(484	4)	(485	3)	(486	3)
(487	3)	(489	3)	(490	4)	(491	5)	(492	2)
(493	4)	(494	4)	(496	3)	(497	5)	(498	4)
(499	3)	(500	3)	(501	5)	(502	3)	(503	4)
(504	4)	(505	5)	(506	4)	(507	2)	(509	5)
(510	3)	(511	4)	(512	7)	(513	4)	(514	2)
(515	6)	(516	5)	(517	4)	(518	4)	(519	5)
(520	3)	(521	3)	(523	4)	(524	5)	(525	4)
(526	5)	(527	4)	(528	2)	(529	3)	(530	6)
(531	5)	(532	6)	(533	3)	(534	5)	(536	3)
(537	3)	(538	2)	(539	4)	(540	4)	(541	4)
(542	3)	(543	6)	(544	5)	(545	5)	(546	3)
(547	4)	(548	3)	(549	3)	(550	5)	(551	4)
(552	2)	(553	2)	(555	3)	(556	1)	(557	2)
(558	3)	(559	3)	(560	2)	(561	3)	(562	3)
(563	2)	(564	3)	(565	2)	(566	2)	(567	3)
(569	3)	(570	2)	(571	2)	(572	5)	(574	2)
(575	3)	(577	1)	(578	1)	(579	1)	(580	1)
(582	1)	(583	1)	(588	1)	(590	2)	(592	1)
(593	1)
NAME: 13C_1685.1_1313EC16_Ribose methoxyamine (4TMS)
COMMENTS: Kopka J, MPIMP, Dept. Willmitzer
|RI: 1685 |RI: 1685 |RI: 1685
CASNO: 168002-11-1
RI: 1685
RT: 10.202
SOURCE: C: \NISTMS\AMDIS32\LIB\MS_RI.msp
NUM PEAKS: 272
(70	9)	(71	18)	(72	34)	(73	1000)	(74	136)
(75	207)	(76	18)	(77	15)	(78	3)	(79	3)
(81	1)	(82	2)	(83	2)	(85	21)	(86	10)
(87	16)	(88	12)	(89	29)	(90	11)	(91	26)
(92	5)	(95	1)	(96	1)	(98	1)	(99	6)
(100	14)	(101	47)	(102	38)	(103	31)	(104	202)
(105	32)	(106	8)	(108	1)	(109	1)	(113	2)
(114	2)	(115	9)	(116	20)	(117	32)	(118	141)
(119	50)	(120	10)	(121	3)	(122	2)	(127	1)
(128	5)	(129	2)	(130	10)	(131	37)	(132	55)
(133	81)	(134	76)	(135	13)	(136	3)	(138	3)
(139	1)	(141	2)	(142	2)	(143	4)	(144	58)
(145	13)	(146	17)	(147	186)	(148	32)	(149	21)
(150	4)	(151	2)	(153	2)	(156	1)	(157	2)
(158	6)	(159	2)	(160	5)	(161	8)	(162	41)
(163	12)	(164	3)	(165	1)	(167	1)	(168	1)
(169	1)	(172	3)	(173	10)	(174	6)	(175	6)
(176	8)	(177	7)	(178	1)	(179	2)	(181	2)
(187	1)	(188	3)	(189	37)	(190	15)	(191	37)
(192	13)	(193	2)	(194	2)	(196	1)	(197	1)
(201	3)	(202	2)	(203	7)	(204	14)	(205	6)
(206	16)	(207	12)	(208	3)	(209	1)	(211	3)
(212	1)	(216	3)	(217	5)	(218	9)	(219	10)
(220	114)	(221	21)	(222	10)	(224	1)	(225	3)
(226	1)	(230	1)	(232	6)	(233	5)	(234	52)
(235	20)	(236	7)	(237	3)	(238	2)	(239	1)
(245	2)	(247	5)	(248	5)	(252	1)	(255	1)
(257	3)	(259	1)	(261	2)	(262	10)	(263	3)
(264	2)	(265	3)	(266	2)	(267	3)	(268	3)
(269	1)	(270	1)	(271	3)	(272	1)	(274	1)
(276	1)	(278	5)	(279	9)	(280	5)	(281	1)
(283	2)	(285	1)	(286	2)	(287	1)	(293	3)
(294	4)	(295	1)	(297	1)	(298	2)	(299	1)
(302	2)	(303	1)	(304	1)	(307	2)	(308	2)
(309	3)	(310	31)	(311	8)	(312	3)	(313	1)
(314	1)	(315	2)	(316	1)	(317	1)	(320	1)
(324	2)	(325	1)	(326	1)	(327	1)	(333	1)
(334	1)	(337	2)	(338	1)	(341	1)	(342	1)
(346	1)	(348	1)	(351	1)	(352	2)	(353	1)
(357	1)	(360	1)	(361	1)	(362	1)	(363	1)
(368	2)	(369	3)	(370	2)	(372	1)	(373	1)
(377	1)	(380	1)	(385	1)	(386	2)	(387	1)
(390	1)	(393	1)	(394	2)	(395	1)	(401	1)
(407	1)	(416	1)	(418	2)	(419	1)	(421	1)
(425	1)	(426	1)	(427	2)	(428	2)	(435	2)
(436	1)	(439	2)	(443	1)	(446	1)	(447	1)
(450	2)	(451	4)	(452	1)	(453	2)	(454	2)
(455	1)	(462	2)	(463	1)	(466	1)	(467	2)
(471	1)	(479	2)	(483	1)	(487	1)	(492	1)
(494	2)	(508	1)	(509	1)	(510	2)	(511	1)
(513	2)	(516	1)	(523	2)	(525	1)	(528	1)
(529	1)	(530	1)	(531	2)	(537	1)	(538	2)
(542	1)	(550	3)	(554	1)	(558	1)	(559	1)
(560	1)	(563	2)	(566	1)	(574	2)	(582	1)
(588	1)	(590	1)

LENGTHY TABLE REFERENCED HERE
US20070141712A1-20070621-T00001
Please refer to the end of the specification for access instructions.

TABLE 5
OR-					EXPERI-	DERIVATIVE [BEST MATCH;
DER	GROUP	SOURCE	MS-ID	RI	MENT	NAME]	COMMENT	METABOLITE
1	0	SCE	189005	1888.7	1313EC36	[772; D-Glucose (5TMS)]
2	0	SCE	272001	2723.7	1160EC23	[777; Fructose-6-phosphate
						methoxyamine (6TMS)]
3	0	SCE	211003	2113.2	1313EC36	[697; Ribose-5-phosphate
						methoxyamine (5TMS)]
4	0	SCE	158002	1580.7	1313EC75	[829; 1-Phenylethanol (1TMS)]
5	0	SCE	167003	1673.2	1313EC36	[NA]
6	0	SCE	152001	1522.3	1313EC36	Methionine (2TMS)		Methionine
7	0	SCE	151002	1509.3	1178EC16	[622; Parabanic acid (2TMS)]
8	0	SCE	183001	1827.9	1313EC75	Arginine (5TMS)		Arginine
9	0	SCE	132003	1318.4	1313EC75	Proline (2TMS)		Proline
10	0	SCE	168004	1675.0	1274EC11	[877; Pyrophosphoric acid
						(4TMS)]
11	0	SCE	277004	2770.4	1160EC15	[626; 5-Methylthioadenosine
						(3TMS)]
12	0	SCE	188005	1882.4	1160EC15	Adenine (2TMS)		Adenine
13	0	SCE	283001	2826.4	1313EC75	[855; Squalene]
14	0	SCE	189006	1892.7	1313EC36	Tyrosine (2TMS)		Tyrosine
15	0			1275.7	1135EC06	Benzoic acid (1TMS)	Contamination	Benzoic acid
16	0	SCE	148002	1481.5	1160EC15	[815; (E)-4-Methyl-5-hydroxy-3-
						penten-2-one (1TMS)]
17	0			3007.7	1164EK03	5-cis-Caffeoylquinic acid (6TMS)		5-cis-Caffeoylquinic acid
18	1			3200.0	1135EC03	n-Dotriacontane		n-Dotriacontane
19	1			3600.0	1135EC04	n-Hexatriacontane		n-Hexatriacontane
20	1			2800.0	1129EC05	n-Octacosane		n-Octacosane
21	1			2200.0	1135EC03	n-Docosane		n-Docosane
22	1			1900.0	1135EC04	n-Nonadecane		n-Nonadecane
23	1			1500.0	1135EC03	n-Pentadecane		n-Pentadecane
24	1			1200.0	1135EC03	n-Dodecane		n-Dodecane
25	2	SCE	273002	2733.0	1313EC75	[840; Maltose methoxyamine
						(8TMS); alpha-D-Glc-(1,4)-D-Glc]
26	2	SCE	291002	2906.7	1313EC75	Isomaltose methoxyamine {BP}		Isomaltose
						(8TMS); alpha-D-Glc-(1,6)-D-Glc
						(8TMS)
27	2	SCE	281001	2811.2	1160EC39	[895; Isomaltose methoxyamine
						(8TMS)]
28	2			2836.1	1288EC38	Maltitol (9TMS); alpha-D-Glc-		Maltitol
						(1,4)-D-sorbitol (9TMS)
29	2	SCE	287001	2871.8	1313EC75	Isomaltose methoxyamine		Isomaltose
						(8TMS); alpha-D-Glc-(1,6)-D-Glc
						(8TMS)
30	2			2906.6	1344EC15	Isomaltose methoxyamine {BP}		Isomaltose
						(8TMS); alpha-D-Glc-(1,6)-D-Glc
						(8TMS)
31	2			2872.9	1344EC15	Isomaltose methoxyamine		Isomaltose
						(8TMS); alpha-D-Glc-(1,6)-D-Glc
						(8TMS)
32	2			2765.9	1344EC78	Maltose methoxyamine {BP}		Maltose
						(8TMS); alpha-D-Glc-(1,4)-D-Glc
33	2			2741.2	1344EC78	Maltose methoxyamine (8TMS);		Maltose
						alpha-D-Glc-(1,4)-D-Glc
34	2			2709.9	1344EC79	Lactose methoxyamine {BP}		Lactose
						(8TMS); beta-D-Gal-(1,4)-D-Glc
35	2			2693.9	1344EC76	Lactose methoxyamine (8TMS);		Lactose
						beta-D-Gal-(1,4)-D-Glc
36	2	SCE	274002	2748.2	1274EC17	Trehalose (8TMS); alpha-D-Glc-		Trehalose
						(1,1)-alpha-D-Glc
37	2	SCE	262001	2619.2	1313EC75	[892; Sucrose (8TMS); alpha-D-
						Glc-(1,2)-beta-D-Fru]
38	2	SCE	269002	2687.5	1274EC17	[964; Trehalose (8TMS); alpha-D-
						Glc-(1,1)-alpha-D-Glc]
39	2			3463.2	1288EC31	Melezitose (11TMS)); alpha-D-		Melezitose
						Glc-(1,3)-beta-D-Fru-(2,1)-alpha-
						D-Glc
40	2			2744.2	1288EC01	Trehalose (8TMS); alpha-D-Glc-		Trehalose
						(1,1)-alpha-D-Glc
41	2			2640.8	1194EK21	Sucrose (8TMS); alpha-D-Glc-		Sucrose
						(1,2)-beta-D-Fru
42	3	SCE	184004	1843.5	1313EC36	[919; D-Xylopyranose (4TMS)]
43	3	SCE	230001	2294.6	1274EC17	[877; beta-D-Galactopyranoside-
						(1,2)-glycerol (6TMS)]
44	3	SCE	293001	2929.8	1274EC17	[902; Melibiose (8TMS); alpha-D-
						Gal-(1,6)-D-Glc (8TMS)]
45	3	SCE	197002	1973.7	1313EC36	[945; beta-D-Glucopyranose
						(5TMS)]
46	3	SCE	181005	1806.4	1274EC17	[944; D-Mannopyranose (5TMS)]
47	3	SCE	166002	1659.6	1313EC75	[910; 2-Ketogluconic acid
						methoxyamine (4TMS)]
48	3	SCE	209004	2087.4	1313EC75	[756; beta-D-
						Methylglucopyranoside (4TMS)]
49	3	SCE	203003	2023.2	1160EC43	[766: beta-D-
						Methylglucopyranoside (4TMS)]
50	3			1879.9	1344EC77	alpha-D-Methylglucopyranoside		alpha-D-
						(4TMS)		Methylglucopyranoside
51	4	SCE	248002	2474.9	1274EC17	[945; Uridine (3TMS)]
52	4	SCE	234001	2339.5	1160EC23	[882; Pseudouridine (5TMS)]
53	4	SCE	177004	1771.1	1274EC11	[812; D-Xylofuranose (4TMS)]
54	4	SCE	209002	2091.2	1313EC11	myo-Inositol (6TMS)		myo-Inositol
55	4			2091.4	1288EC40	myo-Inositol (6TMS)		myo-Inositol
56	4	SCE	179001	1784.9	1313EC75	[798; Ribonic acid (5TMS)]
57	4	SCE	200001	1999.3	1313EC75	Gluconic acid (6TMS)		Gluconic acid
58	4			1997.0	1288EC09	Gluconic acid (6TMS)		Gluconic acid
59	4			1991.6	2011EC38	Galactonic acid (6TMS)		Galactonic acid
60	4			1959.2	2011EC40	Gulonic acid (6TMS)		Gulonic acid
61	5	SCE	188002	1882.5	1274EC11	Mannose methoxyamine (5TMS)		Mannose
62	5	SCE	185003	1848.6	1313EC75	[708; Glucose methoxyamine
						(5TMS)]
63	5	SCE	214003	2134.7	1274EC17	[904; Galactose methoxyamine
						(5TMS)]
64	5	SCE	191001	1909.6	1274EC17	Glucose methoxyamine {BP}		Glucose
						(5TMS)
65	5	SCE	189002	1889.9	1274EC17	Glucose methoxyamine (5TMS)		Glucose
66	5	SCE	213001	2128.7	1274EC17	[857; Mannitol (6TMS)]
67	5			1908.5	1185EK16	Glucose methoxyamine {BP}		Glucose
						(5TMS)
68	5			1906.6	1185EK19	Galactose methoxyamine {BP}		Galactose
						(5TMS)
69	5			1894.9	1185EK17	Mannose methoxyamine {BP}		Mannose
						(5TMS)
70	5			1889.8	1135EC00	Altrose methoxyamine (5TMS)		Altrose
71	5			1883.7	1185EK19	Galactose methoxyamine (5TMS)		Galactose
72	5			1879.8	1185EK17	Mannose methoxyamine (5TMS)		Mannose
73	6	SCE	226001	2257.2	1160EC23	[715; Erythritol (4TMS)]
74	6	SCE	218001	2180.5	1313EC75	[733; Threitol (4TMS)]
75	6	SCE	216003	2155.6	1313EC75	[795; Erythritol (4TMS)]
76	6	SCE	184003	1835.3	1313EC75	[731; Erythrose (3TMS)]
77	6	SCE	180002	1802.0	1313EC75	[706; Xylitol (5TMS)]
78	7			1886.0	1344EC16	2-Ketogluconic acid		2-Ketogluconic acid
						methoxyamine {BP} (5TMS)
79	7			1869.2	1344EC16	2-Ketogluconic acid		2-Ketogluconic acid
						methoxyamine (5TMS)
80	7			1862.2	2011EC39	2-Keto-L-gulonic acid		2-Keto-L-gulonic acid
						methoxyamine (5TMS)
81	7	SCE	188004	1879.6	1313EC75	Fructose methoxyamine {BP}		Fructose
						(5TMS)
82	7	SCE	187002	1869.1	1313EC75	Fructose methoxyamine (5TMS)		Fructose
83	7			1875.4	1185EK18	Fructose methoxyamine {BP}		Fructose
						(5TMS)
84	7			1870.1	1135EC00	Sorbose methoxyamine {BP}		Sorbose
						(5TMS)
85	7			1866.7	1185EK18	Fructose methoxyamine (5TMS)		Fructose
86	7			1865.3	1135EC00	Sorbose methoxyamine (5TMS)		Sorbose
87	7	SCE	167002	1670.8	1313EC75	Arabinose methoxyamine (4TMS)		Arabinose
88	7			1681.9	1288EC26	Ribose methoxyamine (4TMS)		Ribose
89	7			1666.9	1288EC25	Arabinose methoxyamine (4TMS)		Arabinose
90	7			1660.4	1288EC27	Xylose methoxyamine (4TMS)		Xylose
91	7			1652.8	1288EC27	Xylose methoxyamine {BP}		Xylose
						(4TMS)
92	8	SCE	196004	1956.6	1313EC75	[793; D-Galactono-1,4-lactone
						(4TMS)]
93	8			2766.5	1135EC00	Turanose methoxyamine {BP}		Turanose
						(8TMS); alpha-D-Glc-(1,3)-D-Fru
94	8			2744.4	1135EC00	Turanose methoxyamine (8TMS);		Turanose
						alpha-D-Glc-(1,3)-D-Fru
95	8			1921.2	2011EC40	D(−)-Gulono-1,4-lactone (4TMS)		D(−)-Gulono-1,4-lactone
96	8			1920.6	2011EC41	L(+)-Gulono-1,4-lactone (4TMS)		L(+)-Gulono-1,4-lactone
97	8			1886.5	2011EC38	L(+)-Galactono-1,4-lactone		L(+)-Galactono-1,4-lactone
						(4TMS)
98	8			1884.8	2011EC37	D(−)-Galactono-1,4-lactone		D(−)-Galactono-1,4-lactone
						(4TMS)
99	8	SCE	171008	1710.6	1274EC17	[817; Ribitol (5TMS)]
100	8			1502.4	1288EC34	Erythritol (4TMS)		Erythritol
101	8	SCE	193001	1931.9	1313EC75	Sorbitol (6TMS); Glucitol (6TMS)		Sorbitol
102	8	SCE	193002	1924.2	1313EC57	Mannitol (6TMS)		Mannitol
103	8			1931.1	1288EC35	Sorbitol (6TMS); Glucitol (6TMS)		Sorbitol
104	8			1927.7	1288EC32	Mannitol (6TMS)		Mannitol
105	8	SCE	173001	1731.5	1313EC36	Ribitol (5TMS)		Ribitol
106	8			1726.6	1135EC25	Ribitol (5TMS)		Ribitol
107	8			1935.5	1288EC36	Galactitol (6TMS)		Galactitol
108	8			1710.0	1288EC37	Xylitol (5TMS)		Xylitol
109	8	SCE	150002	1503.9	1313EC75	Erythritol (4TMS)		Erythritol
110	8			1494.1	1135EC00	Threitol (4TMS)		Threitol
111	9			3152.5	1164EK03	1-Caffeoylquinic acid {BP}
112	9			3138.7	1164EK03	4-Caffeoylquinic acid {BP}
113	9			3397.0	1164EK03	1-trans-Caffeoylquinic acid		1-trans-Caffeoylquinic acid
						(6TMS)
114	9			3168.3	1164EK03	4-trans-Caffeoylquinic acid		4-trans-Caffeoylquinic acid
						(6TMS)
115	9			3009.1	1164EK03	4-cis-Caffeoylquinic acid (6TMS)		4-cis-Caffeoylquinic acid
116	9			3190.0	1164EK03	5-trans-Caffeoylquinic acid		5-trans-Caffeoylquinic acid
						(6TMS)
117	9			3113.7	1164EK03	3-trans-Caffeoylquinic acid		3-trans-Caffeoylquinic acid
						(6TMS)
118	9			2990.3	1164EK03	3-cis-Caffeoylquinic acid (6TMS)		3-cis-Caffeoylquinic acid
119	10			2014.0	1288EC06	Glucaric acid (6TMS)		Glucaric acid
120	10			1961.3	1288EC07	Galacturonic acid methoxyamine		Galacturonic acid
						{BP} (5TMS)
121	10			1940.3	1288EC07	Galacturonic acid methoxyamine		Galacturonic acid
						(5TMS)
122	10	SCE	172006	1723.7	1160EC15	2-Aminoadipic acid (3TMS)		2-Aminoadipic acid
123	10			2089.0	1288EC05	Allantoin (3TMS)		Allantoin
124	10			2775.3	1344EC07	Guanosine (5TMS)		Guanosine
125	10			2727.0	1344EC26	Adenosine (4TMS)		Adenosine
126	10			2660.0	1135EC00	Xanthosine (5TMS)		Xanthosine
127	10			1853.9	1164EK02	Dehydroascorbic acid dimer;	L(+)-Ascorbic	Dehydroascorbic acid dimer;
						L(+)-Ascorbic acid {BP}	acid forms	L(+)-Ascorbic acid
							dehydroascorbic
							acid dimer
128	10			1826.9	1313EC200	Citric acid (4TMS)		Citric acid
129	10			1821.6	1288EC03	Isocitric acid (4TMS)		Isocitric acid
130	10			1854.9	1164EK03	D(−)-Quinic acid (5TMS)		D(−)-Quinic acid
131	10			1813.5	1313EC199	Shikimic acid (4TMS)		Shikimic acid
132	10	SCE	175003	1747.3	1313EC36	[612; 4-Aminobutyric acid (2TBS)]
133	10	SCE	176004	1761.3	1313EC75	[757; 2-Desoxy-pentos-3-ylose
						dimethoxyamine (2TMS)]
134	10	SCE	169001	1694.8	1313EC75	[746; Ribonic acid-1,4-lactone
						(3TMS)]
135	10	SCE	137001	1372.9	1313EC75	Fumaric acid (2TMS)		Fumaric acid
136	10			1372.0	1288EC46	Fumaric acid (2TMS)		Fumaric acid
137	10			1759.0	1344EC20	cis-Aconitic acid (3TMS)		cis-Aconitic acid
138	10			1608.3	2011EC27	2-Ketoglutaric acid		2-Ketoglutaric acid
						methoxyamine (2TMS)
139	10	SCE	192007	1920.1	1313EC57	[761; 2-Hydroxy-3-methyl-2-
						butenoic acid (2TBS)]
140	10	SCE	182004	1822.5	1313EC75	Citric acid (4TMS)		Citric acid
141	10	SCE	158003	1581.5	1274EC17	[680; 2,3-Dimethylsuccinic acid
						(2TMS)]
142	10	SCE	157002	1573.9	1274EC17	[708; 2,3-Dimethylsuccinic acid
						(2TMS)]
143	10	SCE	127002	1269.8	1135EC44	Urea (2TMS)		Urea
144	10			1428.7	1344EC11	Glutaric acid (2TMS)		Glutaric acid
145	10	SCE	148001	1476.2	1313EC75	Citramalic acid (3TMS)		Citramalic acid
146	10			1475.1	1288EC45	Citramalic acid (3TMS)		Citramalic acid
147	10	SCE	134001	1338.0	1313EC75	Succinic acid (2TMS)		Succinic acid
148	10			1346.0	2011EC29	Succinic acid (2TMS)		Succinic acid
149	10	SCE	127005	1273.1	1313EC43	[938; Sulfuric acid (2TMS)]
150	10	SCE	146003	1464.2	1313EC75	[725; 2-Ketooctanoic acid (2TMS)]
151	10			1373.5	1164CC54	2-Methyl-2-butenedioic acid		2-Methyl-2-butenedioic acid
						(2TMS)
152	10			1336.4	2011EC31	Maleic acid (2TMS)		Maleic acid
153	11	SCE	258001	2578.1	1274EC11	[734; 1-Monooleoylglycerol (2TMS);
						1-Monohexadecenoylglycerol
						(1TMS)]
154	11	SCE	174002	1735.8	1313EC75	Glycerol-2-phosphate (4TMS)		Glycerol-2-phosphate
155	11	SCE	217002	2168.9	1313EC75	[705; 2-Ketogluconic acid (5TMS)]
156	11			1730.5	1288EC39	Rhamnose methoxyamine {BP}		Rhamnose
						(4TMS)
157	11			1745.0	1288EC30	Fucose methoxyamine {BP}		Fucose
						(4TMS)
158	11			1731.6	1288EC30	Fucose methoxyamine (4TMS)		Fucose
159	11			1722.2	1288EC39	Rhamnose methoxyamine		Rhamnose
						(4TMS)
160	11	SCE	140003	1394.9	1274EC17	[644; 2-Methyl-1,3-butanediol
						(2TMS)]
161	11			1412.3	1344EC09	Lactic acid dimer (2TMS)	Lactic acid forms	Lactic acid dimer
							lactic acid dimer
162	11	SCE	266001	2656.9	1313EC75	[559; Erythritol (4TMS)]
163	11	SCE	228001	2278.6	1274EC17	[583; Erythritol (4TMS)]
164	11	SCE	252002	2518.0	1313EC75	[644; Erythritol (4TMS)]
165	11	SCE	249001	2493.1	1313EC75	[657; Erythritol (4TMS)]
166	11	SCE	180001	1796.4	1313EC75	[646; 3-Deoxyglucitol (5TMS)]
167	11			1957.4	1164EK02	D(−)-Isoascorbic acid (4TMS)		D(−)-Isoascorbic acid
168	11			1946.4	1164EK02	L(+)-Ascorbic acid (4TMS)		L(+)-Ascorbic acid
169	11	SCE	135003	1352.5	1274EC17	Glyceric acid (3TMS)		Glyceric acid
170	11			1639.3	1135EC00	Tartaric acid (4TMS); 2,3-		Tartaric acid
						Dihydroxybutanedioic acid
						(4TMS)
171	11	SCE	154001	1544.5	1313EC75	Erythronic acid (4TMS)		Erythronic acid
172	11			1559.6	2011EC33	Threonic acid (4TMS)		Threonic acid
173	11	SCE	149001	1488.2	1274EC17	Malic acid (3TMS)		Malic acid
174	11			1488.5	1288EC44	Malic acid (3TMS)		Malic acid
175	11	SCE	238002	2383.7	1313EC75	[724; Glycerol (3TMS)]
176	11	SCE	173002	1726.7	1313EC36	Fucose methoxyamine (4TMS)		Fucose
177	11			1461.7	1135EC00	Threose methoxyamine {BP}		Threose
						(3TMS)
178	11			1467.9	1135EC00	Threose methoxyamine (3TMS)		Threose
179	11			1464.3	1344EC12	Erythrose methoxyamine (3TMS)		Erythrose
180	11			1453.0	1344EC12	Erythrose methoxyamine {BP}		Erythrose
						(3TMS)
181	11	SCE	129003	1293.1	1313EC75	Glycerol (3TMS)		Glycerol
182	11			1302.8	2011EC21	Glycerol (3TMS)		Glycerol
183	12	SCE	211004	2109.7	1313EC75	[662; Ribose-5-phosphate
						methoxyamine {BP} (5TMS)]
184	12	SCE	243001	2427.1	1274EC17	[931; myo-Inositol-2-phosphate
						(7TMS)]
185	12	SCE	318001	3183.2	1160EC23	[748; D-Sedoheptulose-7-
						phosphate (7TMS)]
186	12	SCE	239001	2386.9	1160EC23	[928; Glucopyranose-6-phosphate
						(6TMS)]
187	12			2383.0	2011EC24	Sorbitol-6-phosphate (7TMS)		Sorbitol-6-phosphate
188	12	SCE	232002	2310.0	1191EC10	Fructose-6-phosphate		Fructose-6-phosphate
						methoxyamine (6TMS)
189	12	SCE	268001	2679.2	1160EC23	[837; alpha-D-Fructofuranose-1,6-
						bisphosphate (7TMS)]
190	12			2474.0	1344EC24	myo-Inositol-2-phosphate (7TMS)		myo-Inositol-2-phosphate
191	12	SCE	272002	2718.4	1313EC43	[824; D-Sedoheptulose-7-
						phosphate (7TMS)]
192	12			2318.9	2011EC23	Fructose-6-phosphate		Fructose-6-phosphate
						methoxyamine (6TMS)
193	12	SCE	256001	2564.4	1313EC75	[945; Galactofuranose-6-phosphate
						(7TMS)]
194	12	SCE	235002	2347.2	1313EC43	Glucose-6-phosphate		Glucose-6-phosphate
						methoxyamine {BP} (6TMS)
195	12	SCE	233002	2328.1	1313EC75	Glucose-6-phosphate		Glucose-6-phosphate
						methoxyamine (6TMS)
196	12			2440.4	2011EC32	Gluconic acid-6-phosphate		Gluconic acid-6-phosphate
						(7TMS)
197	12			2350.9	2011EC22	Glucose-6-phosphate		Glucose-6-phosphate
						methoxyamine {BP} (6TMS)
198	12			2348.0	1344EC17	Galactose-6-phosphate		Galactose-6-phosphate
						methoxyamine {BP} (6TMS)
199	12			2330.5	2011EC22	Glucose-6-phosphate		Glucose-6-phosphate
						methoxyamine (6TMS)
200	12			2311.4	1344EC17	Galactose-6-phosphate		Galactose-6-phosphate
						methoxyamine (6TMS)
201	12			2331.8	1344EC18	Mannose-6-phosphate		Mannose-6-phosphate
						methoxyamine {BP} (6TMS)
202	12			2313.9	1344EC18	Mannose-6-phosphate		Mannose-6-phosphate
						methoxyamine (6TMS)
203	12	SCE	308001	3081.9	1160EC23	[808; Adenosine-5-monophosphate
						(5TMS)]
204	12	SCE	203004	2023.7	1274EC17	[680; Glycerol-2-phosphate (4TMS)]
205	12	SCE	181003	1813.0	1313EC75	Glyceric acid-3-phosphate		Glyceric acid-3-phosphate
						(4TMS)
206	12			1813.4	1344EC13	Glyceric acid-3-phosphate		Glyceric acid-3-phosphate
						(4TMS)
207	12	SCE	177002	1769.9	1313EC75	Glycerol-3-phosphate (4TMS)		Glycerol-3-phosphate
208	12			1770.0	1344EC63	L-Glycerol-3-phosphate (4TMS)		L-Glycerol-3-phosphate
209	12			1735.8	1344EC63	L-Glycerol-2-phosphate (4TMS)		L-Glycerol-2-phosphate
210	12			1731.7	1344EC71	DL-Glyceraldehyde-3-phosphate		DL-Glyceraldehyde-3-
						methoxyamine {BP} (3TMS)		phosphate
211	12			1719.5	1344EC71	DL-Glyceraldehyde-3-phosphate		DL-Glyceraldehyde-3-
						methoxyamine (3TMS)		phosphate
212	12			1723.3	1344EC71	DL-Glyceraldehyde-3-phosphate		DL-Glyceraldehyde-3-
						methoxyamine {BP} (3TMS)		phosphate
213	12			1708.9	1344EC71	DL-Glyceraldehyde-3-phosphate		DL-Glyceraldehyde-3-
						methoxyamine {BP} (3TMS)		phosphate
214	12	SCE	232001	2311.4	1274EC17	Galactose-6-phosphate		Galactose-6-phosphate
						methoxyamine (6TMS)
215	12	SCE	129001	1296.5	1191EC10	Phosphoric acid (3TMS)		Phosphoric acid
216	12			1293.1	1164EK02	Phosphoric acid (3TMS)		Phosphoric acid
217	13	SCE	265001	2651.1	1160EC15	[721; Adenosine (4TMS]
218	13	SCE	181004	1806.2	1313EC75	[549; 2-Keto-D-gluconic acid
						(5TMS)]
219	13	SCE	188006	1877.4	1274EC17	alpha-D-Methylglucopyranoside		alpha-D-
						(4TMS)		Methylglucopyranoside
220	13	SCE	138001	1381.0	1313EC75	Serine (3TMS)		Serine
221	14	SCE	177003	1770.3	1274EC17	[NA]
222	14	SCE	179002	1794.4	1274EC17	[789; Tyramine (3TMS)]
223	14	SCE	143003	1436.0	1313EC36	[619; 2-(3′,4′-Bishydroxyphenyl)-2-
						oxoethylamine (4TMS)]
224	14	SCE	128002	1281.5	1313EC36	Ethanolamine (3TMS)		Ethanolamine
225	14	SCE	216002	2162.3	1313EC75	[648; Ethylamine (2TMS)]
226	14	SCE	154002	1538.2	1313EC36	[596; N-Acetylglutamic acid
						(2TMS)]
227	14	SCE	192003	1915.4	1274EC17	Lysine (4TMS)		Lysine
228	14			1916.6	1164EK04	L-Lysine (4TMS)		L-Lysine
229	14	SCE	186002	1858.1	1313EC36	Lysine (3TMS)		Lysine
230	14	SCE	200002	2002.2	1178EC16	[775; Dopamine (4TMS)]
231	14	SCE	176006	1763.9	1313EC75	Ornithine (3TMS); Arginine {BP}	Arginine forms	Ornithine; Arginine
						(3TMS)	Ornithine
232	14			2255.2	1344EC14	Spermidine (5TMS)		Spermidine
233	14			2197.4	1344EC14	Spermidine (4TMS) {BP}		Spermidine
234	14	SCE	182002	1819.8	1313EC75	Ornithine (4TMS); Arginine {BP}	Arginine forms	Ornithine; Arginine
						(4TMS)	Ornithine
235	14			1820.5	1185EK04	Ornithine (4TMS)		Ornithine; Arginine
236	14			1412.9	1164EK04	O-Acetyl-L-serine (2TMS)		O-Acetyl-L-serine
237	14			2075.8	2011EC34	Dopamine (4TMS)		Dopamine
238	14			1914.2	2011EC35	Tyramine (3TMS)		Tyramine
239	14	SCE	206001	2064.0	1191EC10	[770; 3,4,6-
						Trishydroxyphenylethanolamine
						(5TMS)]
240	14			1737.0	1135EC00	6-Aminocaproic acid (3TMS)		6-Aminocaproic acid
241	14			1636.7	1135EC00	5-Aminovaleric acid (3TMS)		5-Aminovaleric acid
242	14	SCE	213003	2125.3	1313EC75	[832; Dopamine (4TMS)]
243	14	SCE	133001	1326.5	1274EC17	Glycine (3TMS)		Glycine
244	14			1533.6	1344EC21	4-Aminobutyric acid (3TMS)		4-Aminobutyric acid
245	14			1440.4	1185EK03	beta-Alanine (3TMS)		beta-Alanine
246	14			1326.9	1185EK07	Glycine (3TMS)		Glycine
247	15	SCE	340002	3401.9	1274EC11	[805; 4,4-Dimethylcholesta-8,24-
						dien-3-ol (1TMS)]
248	15	SCE	334001	3337.9	1191EC10	[700; Ergosta-5,7-dien-3-ol]
249	15	SCE	331001	3301.9	1274EC11	[674; Ergosterol (1TMS)]
250	15	SCE	327001	3270.3	1313EC36	Ergosterol (1TMS)		Ergosterol
251	15	SCE	338001	3380.0	1274EC11	Lanosta-8,24-dien-3-beta-ol		Lanosta-8,24-dien-3-beta-ol
						(1TMS)
252	15	SCE	335001	3350.3	1274EC11	[692; Ergosta-7,22-dien-3-ol
						(1TMS)]
253	15			3374.5	2014EC05	Stigmastan-3-ol (1TMS)		Stigmastan-3-ol
254	15	SCE	349001	3487.5	1191EC08	[568; 2,3-Dihexadecanoylglycerol
						(1TMS)]
255	15	SCE	223003	2225.2	1313EC36	Octadecenoic acid (1TMS)		Octadecenoic acid
256	15	SCE	222001	2217.8	1274EC17	9-(Z)-Octadecenoic acid (1TMS)		9-(Z)-Octadecenoic acid
257	15	SCE	203002	2029.2	1274EC17	[910; 9-(Z)-Hexadecenoic acid
						(1TMS)]
258	15	SCE	225002	2245.5	1313EC75	Octadecanoic acid (1TMS)		Octadecanoic acid
259	15	SCE	205001	2048.2	1313EC75	Hexadecanoic acid (1TMS)		Hexadecanoic acid
260	15	SCE	185004	1850.9	1274EC11	[912; Tetradecanoic acid (1TMS)]
261	15			2834.5	1180EC112	Tetracosanoic acid (1TMS)		Tetracosanoic acid
262	16			3296.6	1164EK03	1-Caffeoylquinic acid {BP}
263	16			2139.0	1164EK03	trans-Caffeic acid (3TMS)		trans-Caffeic acid
264	16			1985.5	1164EK03	cis-Caffeic acid (3TMS)		cis-Caffeic acid
265	16			2253.1	1164EK03	trans-Sinapinic acid (2TMS)		trans-Sinapinic acid
266	16			2066.6	1164EK03	cis-Sinapinic acid (2TMS)		cis-Sinapinic acid
267	16			2101.9	1164EK03	trans-Ferulic acid (2TMS)		trans-Ferulic acid
268	16			1947.0	2011EC48	trans-p-Coumaric acid (2TMS)		trans-p-Coumaric acid
269	16			1924.7	1164EK03	cis-Ferulic acid (2TMS)		cis-Ferulic acid
270	16			1821.6	2011EC49	trans-o-Coumaric acid (2TMS)		trans-o-Coumaric acid
271	17	SCE	223001	2225.6	1178EC20	Tryptophan (2TMS)		Tryptophan
272	17			2225.2	1179EK02	L-Tryptophan (2TMS)		L-Tryptophan
273	17			2226.4	1164EK04	L-Tryptophan (3TMS)		L-Tryptophan
274	17			1975.9	1344EC27	Indole3-acetic acid (2TMS)		Indole3-acetic acid
275	17	SCE	151003	1514.1	1313EC36	[729; N,N-Dimethyllysine methyl
						ester]
276	17			1871.6	1164EK04	L-Asparagine (4TMS)		L-Asparagine
277	17	SCE	174003	1739.1	1274EC11	[NA]
278	17	SCE	141003	1410.5	1313EC75	[700; 2-methyl-1,2-propanediol
						(2TMS)]
279	17	SCE	192006	1924.5	1313EC16	Histidine (3TMS)		Histidine
280	17	SCE	187004	1868.5	1274EC17	[826; beta-[[(5-methyl-2-
						thienyl)methyleneamino-
						benzeneacetic acid methyl ester]
281	17	SCE	184002	1842.1	1313EC75	[693; 2-Furan-2-hydroxyacetic acid
						(2TMS)]
282	17	SCE	176003	1755.7	1313EC75	[829; Orotic acid (3TMS)]
283	17	SCE	136001	1364.2	1313EC11	Uracil (2TMS)		Uracil
284	17			1419.2	1135EC00	Thymine (2TMS)		Thymine
285	17	SCE	204003	2039.0	1313EC43	[607; Putrescine (4TMS)]
286	17	SCE	172005	1720.9	1313EC36	[NA]
287	17	SCE	150003	1495.6	1313EC36	[815; Ethyl-3(2H)-thiophenone]
288	17	SCE	167001	1673.8	1191EC10	Homocysteine (3TMS)		Homocysteine
289	17	SCE	141004	1414.0	1274EC17	[590; 1-Acetyl-2-thiohydantoin]
290	17			1940.4	1344EC27	Indole-3-acetic acid (1TMS)		Indole-3-acetic acid
291	17	SCE	157001	1565.1	1274EC17	Phenylalanine (1TMS)		Phenylalanine
292	17			1565.2	1164EK04	L-Phenylalanine (1TMS)		L-Phenylalanine
293	17	SCE	335002	3358.2	1191EC08	[693; Ergost-7-en-3-ol (1TMS)]
294	17	SCE	182006	1824.3	1191EC08	[570; Hypoxanthine (2TMS)]
295	17			1908.3	1344EC04	Adenine (1TMS)		Adenine
296	17			1879.6	1344EC04	Adenine (2TMS)		Adenine
297	17			2911.5	1344EC10	delta-Tocopherol (1TMS)		delta-Tocopherol
298	17			1843.5	2011EC47	p-Aminobenzoic acid (2TMS)		p-Aminobenzoic acid
299	17			1628.2	1344EC22	Anthranilic acid (2TMS)		Anthranilic acid
300	17			2233.1	1313EC75	n-Nonadecanoic acid methyl		n-Nonadecanoic acid methyl
						ester		ester
301	17			1402.9	1344EC19	Mevalonic acid-1,5-lactone		Mevalonic acid-1,5-lactone
						(1TMS)
302	18	SCE	132002	1316.0	1313EC36	Isoleucine (2TMS)		Isoleucine
303	18			1315.1	1164EK04	L-Isoleucine (2TMS)		L-Isoleucine
304	18			1351.6	1344EC23	Norleucine (2TMS)		Norleucine
305	18	SCE	129002	1291.0	1185EK01	Leucine (2TMS)		Leucine
306	18	SCE	129002	1291.0	1185EK01	Leucine (2TMS)	Duplication	Leucine
307	18	SCE	159001	1595.8	1274EC17	[639; Proline (2TMS)]
308	18			1318.8	1185EK05	L-Proline (2TMS)		L-Proline
309	18	SCE	163001	1625.9	1274EC17	Glutamic acid (3TMS)		Glutamic acid
310	18			1627.1	1185EK12	L-Glutamic acid (3TMS)		L-Glutamic acid
311	18	SCE	178001	1784.4	1313EC36	Glutamine (3TMS)		Glutamine
312	18			1782.6	1185EK08	L-Glutamine (3TMS)		L-Glutamine
313	18	SCE	153002	1529.0	1313EC75	Pyroglutamic acid (2TMS)	Glutamine forms	Pyroglutamic acid
							Pyroglutamic acid
314	18			1530.9	1185EK13	Pyroglutamic acid (2TMS)		Pyroglutamic acid
315	18			1526.0	1185EK10	4-Hydroxyproline (3TMS)		4-Hydroxyproline
316	18	SCE	165002	1653.8	1191EC10	[548; Leucine (2TBS)]
317	18	SCE	171003	1708.2	1313EC36	[499; 2-Ethyl-3-hydroxy-3-
						methylvaleric acid (2TMS)]
318	18	SCE	176005	1758.1	1313EC75	[636; 4R-Acetamido-2,3-(Z)-epoxy-
						4-(E)-hydroxycyclohexane (1TMS)]
319	18			2135.1	1344EC07	Guanine (4TMS)		Guanine
320	18			2086.8	1344EC29	Prephenic acid methoxyamine		Prephenic acid
						(3TMS)
321	18			1630.2	1135EC00	Triethanolamine (3TMS)		Triethanolamine
322	18			2127.8	2011EC19	L(+)-Cystathionine (2TMS)		L(+)-Cystathionine
323	18			1140.2	1185EK07	Glycine (2TMS)		Glycine
324	18			1456.9	1164EK04	L-Homoserine (3TMS)		L-Homoserine
325	18	SCE	140001	1403.1	1274EC17	Threonine (3TMS)		Threonine
326	18			1402.5	1164EK04	L-Threonine (3TMS)		L-Threonine
327	18	SCE	146001	1459.3	1313EC36	Homoserine (3TMS)		Homoserine
328	18			2206.1	1164EK04	L(+)-Cystathionine (4TMS)		L(+)-Cystathionine
329	18			1674.4	1164EK04	DL-Homocysteine (3TMS)		DL-Homocysteine
330	18			2174.2	2011EC19	L(+)-Cystathionine {BP} (3TMS)		L(+)-Cystathionine
331	18			1523.1	1164EK04	L-Methionine (2TMS)		L-Methionine
332	18	SCE	156002	1560.7	1191EC08	Cysteine (3TMS)		Cysteine
333	18			1560.6	1164EK04	L-Cysteine (3TMS)		L-Cysteine
334	18	SCE	194002	1938.9	1274EC17	Tyrosine (3TMS)		Tyrosine
335	18			1939.9	1185EK11	L-Tyrosine (3TMS)		L-Tyrosine
336	18	SCE	164001	1640.8	1313EC36	Phenylalanine (2TMS)		Phenylalanine
337	18			1641.7	1164EK04	L-Phenylalanine (2TMS)		L-Phenylalanine
338	18			1441.4	1344EC30	S-Methylcysteine (2TMS)		S-Methylcysteine
339	18			1380.3	1164EK04	L-Serine (3TMS)		L-Serine
340	18	SCE	138002	1378.1	1313EC75	Alanine (3TMS)		Alanine
341	18			1379.5	1185EK02	L-Alanine (3TMS)		L-Alanine
342	18	SCE	168001	1682.1	1160EC15	Asparagine (3TMS)		Asparagine
343	18			1681.2	1164EK04	L-Asparagine (3TMS)		L-Asparagine
344	18			1510.5	1164EK04	N-Acetyl-L-serine (2TMS)		N-Acetyl-L-serine
345	18	SCE	152002	1520.6	1313EC75	Aspartic acid (3TMS)		Aspartic acid
346	18			1519.2	1185EK09	L-Aspartic acid (3TMS)		L-Aspartic acid
347	18			1334.7	1344EC21	4-Aminobutyric acid (2TMS)		4-Aminobutyric acid
348	18	SCE	162001	1623.5	1313EC36	[882; Ornithine (3TMS)]
349	18	SCE	147002	1474.4	1191EC10	[NA]
350	18	SCE	147003	1467.9	1178EC16	[709; 2,5-Diaminovalerolactam
						(2TMS)]
351	18			1260.4	2011EC44	Norvaline (2TMS)		Norvaline
352	18	SCE	122001	1220.2	1274EC17	Valine (2TMS)		Valine
353	18			1221.9	1185EK06	L-Valine (2TMS)		L-Valine
354	18	SCE	144007	1450.0	1313EC75	[690; N,N-Di-(2-Hydroxyethyl)-
						methanamine (2TMS)]
355	18	SCE	132001	1317.6	1313EC75	Threonine (2TMS)		Threonine
356	18			1318.9	1164EK04	L-Threonine (2TMS)		L-Threonine
357	18	SCE	144003	1440.3	1274EC17	[678; N,N-Di-(2-Hydroxyethyl)-
						methanamine (2TMS)]
358	18	SCE	142001	1419.8	1313EC75	Alanine {BP} (3TMS)
359	18	SCE	128001	1282.1	1274EC17	Serine (2TMS)		Serine
360	18			1280.9	1164EK04	L-Serine (2TMS)		L-Serine
361	18			1102.5	1185EK02	L-Alanine (2TMS)		L-Alanine

LENGTHY TABLE REFERENCED HERE
US20070141712A1-20070621-T00002
Please refer to the end of the specification for access instructions.

LENGTHY TABLE
The patent application contains a lengthy table section. A copy of the table is available in electronic form from the USPTO web site (). An electronic copy of the table will also be available from the USPTO upon request and payment of the fee set forth in 37 CFR 1.19(b)(3).

Claims

1. A method for analysing the metabolites of a biological sample which comprises quantitatively determining one or more metabolites in said sample in a way that said quantitative determination resolves isotopic mass differences within one metabolite, said method being characterized in that the sample comprises or is derived from a cell which has been maintained under conditions allowing the uptake of an isotopically labeled metabolizable compound so that the metabolites in said cell are saturated with the isotope with which said metabolizable compound is labeled.

2. The method of claim 1, further comprising, prior to quantitative determining the metabolites, combining the biological sample (i.e. the first biological sample) with a second biological sample in which the metabolites are not isotopically labeled or are isotopically labeled differently from the first biological sample; and determining in said biological samples the relative quantity of metabolites which differ by their isotopical label.

3. The method of claim 2, wherein the first and the second biological sample correspond to different phenotypic and/or genotypic states of the cells comprised in the samples or from which the samples are derived.

4. The method of claim 3, wherein the different phenotypic and/or genotypic states are different developmental stages, environments, nutritional supplies, taxonomic units, wild-type and mutant or transgenic genomes, infected and uninfected states, diseased and healthy states or different stages of a pathogenicity.

5. The method of claim 1, wherein at least 50 metabolites are quantitatively determined.

6. The method of claim 1, wherein the metabolites comprise sugars, sugar alcohols, organic acids, amino acids, fatty acids, vitamins, sterols, phosphates, polyamines, polyols, nucleosides, adenine, ethanolamine, nicotinic acid, uracil and/or urea.

7. The method of claim 1, wherein the isotope is 13C, 15N, 18O or 2H.

8. The method of claim 7, wherein the isotopically labeled metabolizable compound is U-13C-glucose, 2H2O, H218O, U-13C acidic acid, 13C carbonate or 13C carbonic acid.

9. The method of claim 1, wherein the biological sample comprises yeast cells or plant cells.

10. The method of claim 1, further comprising fractionating or purifying the biological sample so that the sample contains a subset of the metabolites contained in the cell from which the sample is derived.

11. The method of claim 1, wherein the metabolites are quantatively determined by mass spectrometry.

12. The method of claim 11, wherein mass spectrometry is MALDI-TOF.

13. The method of claim 1, wherein the metabolites are chromatographically separated prior to quantitative determination.

14. The method of claim 1, further comprising the step of introducing external standards for one or more of the quantitatively determined metabolites.

15. The method of claim 1, further comprising the step of identifying one or more of the metabolites which are quantitatively determined.

16. The method of claim 15, wherein said metabolites are identified by secondary fragmentation.

17. The method of claim 16, wherein identifying of said metabolites comprises electron impact ionisation, MS-MS technology and/or post source decay analyses of molecular ions or fragments.

18. The method of claim 1, wherein said cell has been maintained under conditions additionally allowing the uptake of an isotopically unlabeled metabolizable compound and said compound and/or metabolic products thereof are quantitatively determined.

19. The method of claim 18, wherein the amount determined for the isotopically unlabeled metabolizable compound and/or said metabolic products thereof is compared with the amount obtained by carrying out said method correspondingly, but without the uptake of said unlabeled metabolizable compound.

20. The method of claim 1, wherein, in addition to metabolites, one or more proteins and/or transcripts in said sample are quantitatively determined and analysed.

21. The method of claim 20, wherein said metabolites and proteins and/or transcripts are each determined from the same biological sample.

22. The method of claim 1, wherein said analysing further involves suitable statistical evaluation and correlation analyses of the data obtained and, optionally, network analyses.

23. A set of isotopically labeled metabolites obtainable from a sample which comprises or is derived from a cell which has been maintained under conditions allowing the uptake of an isotopically labeled metabolizable compound so that the metabolites in said cell are saturated with the isotope with which said metabolizable compound is labeled.

24. (canceled)

25. A kit comprising an isotopically labeled metabolizable compound and a manual for use in carrying in out the method of claim 1.

26-28. (canceled)

29. A kit comprising the set of isotopically labeled metabolites of claim 23.