1 C2H5NO2 glycineglycine 75.032028412.88110.1021/acssynbio.5b00236750DHMQDGOQFOQNFH-UHFFFAOYSA-NC(C(=O)O)N15428CHEMONTID:0000013
2 C3H7NO3 serineL-serine 105.042593113.40510.1021/acssynbio.5b002365951MTCFGRXMJLQNBG-REOHCLBHSA-NC(C(C(=O)O)N)O17115CHEMONTID:0000013
3 C5H9NO2 prolineL-proline 115.06332859.42810.1021/acssynbio.5b00236145742ONIBWKKTOPOVIA-BYPYZUCNSA-NC1CC(NC1)C(=O)O17203CHEMONTID:0000013
4 C5H11NO2 valineL-valine 117.07897869.65910.1021/acssynbio.5b002366287KZSNJWFQEVHDMF-BYPYZUCNSA-NCC(C)C(C(=O)O)N16414CHEMONTID:0000013
5 C4H9NO3 threonine/homoserine  119.058243212.12210.1021/acssynbio.5b00236     
6 C5H9NO3 4-hydroxy-L-prolineL-Hydroxyproline 131.058243211.610.1021/acssynbio.5b002365810PMMYEEVYMWASQN-DMTCNVIQSA-NC1C(CNC1C(=O)O)O18095CHEMONTID:0000013
7 C6H13NO2 leucineL-leucine 131.09462878.09710.1021/acssynbio.5b002366106ROHFNLRQFUQHCH-YFKPBYRVSA-NCC(C)CC(C(=O)O)N15603CHEMONTID:0000013
8 C6H13NO2 isoleucinel-isoleucine 131.09462878.50310.1021/acssynbio.5b002366306AGPKZVBTJJNPAG-WHFBIAKZSA-NCCC(C)C(C(=O)O)N17191CHEMONTID:0000013
9 C4H8N2O3 asparagineL-asparagine 132.053492113.37110.1021/acssynbio.5b002366267DCXYFEDJOCDNAF-REOHCLBHSA-NC(C(C(=O)O)N)C(=O)N17196CHEMONTID:0000013
10 C4H7NO4 aspartateL-aspartic acid 133.037507714.77210.1021/acssynbio.5b002365960CKLJMWTZIZZHCS-REOHCLBHSA-NC(C(C(=O)O)N)C(=O)O17053CHEMONTID:0000013
11 C5H10N2O3 glutamineL-glutamine 146.069142212.88110.1021/acssynbio.5b002365961ZDXPYRJPNDTMRX-VKHMYHEASA-NC(CC(=O)N)C(C(=O)O)N18050 
12 C6H14N2O2 lysineL-lysine 146.105527722.34210.1021/acssynbio.5b002365962KDXKERNSBIXSRK-YFKPBYRVSA-NC(CCN)CC(C(=O)O)N18019 
13 C5H9NO4 glutamateL-glutamic acid 147.053157814.30610.1021/acssynbio.5b0023633032WHUUTDBJXJRKMK-VKHMYHEASA-NC(CC(=O)O)C(C(=O)O)N16015CHEMONTID:0000013
14 C6H9N3O2 histidineL-histidine 155.069476514.69610.1021/acssynbio.5b002366274HNDVDQJCIGZPNO-YFKPBYRVSA-NC1=C(NC=N1)CC(C(=O)O)N15971 
15 C9H11NO2 phenylalanineL-phenylalanine 165.07897868.1310.1021/acssynbio.5b002366140COLNVLDHVKWLRT-QMMMGPOBSA-NC1=CC=C(C=C1)CC(C(=O)O)N17295 
16 C6H14N4O2 arginineL-arginine 174.111675722.69510.1021/acssynbio.5b002366322ODKSFYDXXFIFQN-BYPYZUCNSA-NC(CC(C(=O)O)N)CN=C(N)N16467CHEMONTID:0000013
17 C6H13N3O3 citrullineL-citrulline 175.095691313.74710.1021/acssynbio.5b002369750RHGKLRLOHDJJDR-BYPYZUCNSA-NC(CC(C(=O)O)N)CNC(=O)N16349 
18 C9H11NO3 tyrosineL-tyrosine 181.073893210.69410.1021/acssynbio.5b002366057OUYCCCASQSFEME-QMMMGPOBSA-NC1=CC(=CC=C1CC(C(=O)O)N)O17895 
19 C11H12N2O2 tryptophanL-tryptophan 204.08987769.10410.1021/acssynbio.5b002366305QIVBCDIJIAJPQS-VIFPVBQESA-NC1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N16828CHEMONTID:0001290
20 C5H11NO2S methionineL-methionine 149.05104969.20310.1021/acssynbio.5b002366137FFEARJCKVFRZRR-BYPYZUCNSA-NCSCCC(C(=O)O)N16643 
21 C6H12N2O4S2 cystineL-cystine 240.023848916.7210.1021/acssynbio.5b0023667678LEVWYRKDKASIDU-IMJSIDKUSA-NC(C(C(=O)O)N)SSCC(C(=O)O)N16283CHEMONTID:0000013
22 C8H16N2O4S2 homocystineDL-Homocystine 268.05514915.52310.1021/acssynbio.5b0023610010ZTVZLYBCZNMWCF-UHFFFAOYSA-NC(CSSCCC(C(=O)O)N)C(C(=O)O)N17485 
23 C3H7NO2S cysteineL-cysteine 121.01974950.010.1021/acssynbio.5b002365862XUJNEKJLAYXESH-REOHCLBHSA-NC(C(C(=O)O)N)S17561 
24 C7H14N2O4S cystathioninecystathionine 222.067427916.63610.1021/acssynbio.5b00236834ILRYLPWNYFXEMH-UHFFFAOYSA-NC(CSCC(C(=O)O)N)C(C(=O)O)N17755 
25 C8H14N2O5S glutamylcysteineglutamylcysteine 250.062342613.26310.1021/acssynbio.5b0023610171468PABVKUJVLNMOJP-WHFBIAKZSA-NC(CC(=O)O)C(C(=O)NC(CS)C(=O)O)N156047 
26 C10H17N3O6S glutathioneglutathione 307.083806312.71810.1021/acssynbio.5b00236124886RWSXRVCMGQZWBV-WDSKDSINSA-NC(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N16856 
27 C20H32N6O12S2 glutathione disulfideoxiglutatione 612.151962518.19110.1021/acssynbio.5b0023665359YPZRWBKMTBYPTK-BJDJZHNGSA-NC(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N17858CHEMONTID:0000013
28 C3H3O3S mercaptopyruvate3-mercaptopyruvic acid 118.980290.010.1021/acssynbio.5b0023698OJOLFAIGOXZBCI-UHFFFAOYSA-NC(C(=O)C(=O)O)S16208 
29 C4H9NO2S homocysteineL-Homocysteine 135.03539950.010.1021/acssynbio.5b0023691552FFFHZYDWPBMWHY-VKHMYHEASA-NC(CS)C(C(=O)O)N17588 
30 C15H22N6O5S adenosylmethionineS-adenosyl-L-methionine 398.137238810.51710.1021/acssynbio.5b0023634755MEFKEPWMEQBLKI-AIRLBKTGSA-NC[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O67040 
31 C13H22N4O8S2 glutathionyl-cysteine  426.08790570.010.1021/acssynbio.5b00236     
32 S cysteine or other cys or SH containing metabolite  1.01.010.1021/acssynbio.5b00236     
33 C5H5N5 Adenineadenine 0.010.1707167610.1038/ncomms9289190GFFGJBXGBJISGV-UHFFFAOYSA-NC1=NC2=NC=NC(=C2N1)N16708 
34 C5H4N4O2 Xanthinexanthine 0.013.6391869810.1038/ncomms92891188LRFVTYWOQMYALW-UHFFFAOYSA-NC1=NC2=C(N1)C(=O)NC(=O)N217712 
35 NA Unk_728.1891p_726.1732n_28.7_RB_BiocrustExp  0.028.6558421710.1038/ncomms9289     
36 NA 7Hex+C7H16O7  0.024.0637124510.1038/ncomms9289     
37 NA 6Hex+C7H16O7  0.023.7628315210.1038/ncomms9289     
38 NA 5Hex+C7H16O7  0.023.3623184510.1038/ncomms9289     
39 NA Trihexose  0.021.9725794110.1038/ncomms9289     
40 NA 4Hex+C7H16O7  0.022.9251364910.1038/ncomms9289     
41 NA Unk_812.4166p_810.3997n_22.8_RB_BiocrustExp  0.022.8226060510.1038/ncomms9289     
42 NA Unk_679.2675p_677.258n_23.5_RB_BiocrustExp  0.023.4686693110.1038/ncomms9289     
43 C7H16O7 C7H16O7_213.0931p_211.073n_22.6_RB_BiocrustExp  0.022.6040947610.1038/ncomms9289     
44 NA 3Hex+C7H16O7  0.022.3796162210.1038/ncomms9289     
45 NA Dihexose  0.021.0706808410.1038/ncomms9289     
46 NA 2Hex+glycerol  0.021.2425331510.1038/ncomms9289     
47 NA Unk_255.1013p_253.0852n_20_RB_BiocrustExp  0.020.0189192310.1038/ncomms9289     
48 C9H18NO10S C9H18NO10S_336.0972p_317.0548n_19.7_RB_BiocrustExp  0.019.6931212910.1038/ncomms9289     
49 NA Hexosylglycerol  0.018.9981344210.1038/ncomms9289     
50 C19H30N2O12 C19H30N2O12_479.1877p_477.1774n_18.5_RB_BiocrustExp  0.018.5499599110.1038/ncomms9289     
51 NA Unk_694.2936p_692.2762n_16.4_RB_BiocrustExp  0.016.3940946810.1038/ncomms9289     
52 NA Unk_251.1647p_249.1486n_6.8_RB_BiocrustExp  0.06.82636840510.1038/ncomms9289     
53 NA Unk_504.3268p_485.2825n_3.2_RB_BiocrustExp  0.03.23163390410.1038/ncomms9289     
54 NA Unk_836.5569p_817.5176n_3.9_RB_BiocrustExp  0.03.93706882210.1038/ncomms9289     
55 C18H36O2 C18:0 fatty acid  0.05.08354298210.1038/ncomms9289     
56 C16H32O2 C16:0 fatty acid  0.04.28817196910.1038/ncomms9289     
57 C14H28O2 C14:0 fatty acid  0.04.34850613910.1038/ncomms9289     
58 NA Unk_0p_426.9698n_4.5_RB_BiocrustExp  0.04.47680473210.1038/ncomms9289     
59 NA Unk_0p_213.963n_7.4_RB_BiocrustExp  0.07.40303717310.1038/ncomms9289     
60 C10H20O2 C10:0 fatty acid  0.06.78855445210.1038/ncomms9289     
61 C7H8O3S C7H8O3S  0.07.90135516410.1038/ncomms9289     
62 C7H6O3 Hydroxybenzoic acid4-HYDROXYBENZOIC ACID 0.07.88631385310.1038/ncomms9289135FJKROLUGYXJWQN-UHFFFAOYSA-NC1=CC(=CC=C1C(=O)O)O30763CHEMONTID:0000176
63 C6H8O7 Citrate/Isocitrate  0.020.442055210.1038/ncomms9289     
64 C18H33O19P 3Hex phosphate  0.020.9758589710.1038/ncomms9289     
65 C4H6O4 Succinatesuccinate 0.019.6178689210.1038/ncomms9289160419KDYFGRWQOYBRFD-UHFFFAOYSA-LC(CC(=O)[O-])C(=O)[O-]30031CHEMONTID:0000346
66 C4H6O5 Malatemalic acid 0.019.8210215610.1038/ncomms9289525BJEPYKJPYRNKOW-UHFFFAOYSA-NC(C(C(=O)O)O)C(=O)O6650 
67 C7H12O5 2-isopropylmalate2-Isopropylmalic acid 0.015.2644345610.1038/ncomms928977BITYXLXUCSKTJS-UHFFFAOYSA-NCC(C)C(CC(=O)O)(C(=O)O)O28635 
68 C5H8O5 Citramalic acidCitramalic acid 0.019.6672677710.1038/ncomms92891081XFTRTWQBIOMVPK-UHFFFAOYSA-NCC(CC(=O)O)(C(=O)O)O15584 
69 C5H6O6S C5H6O6S_0p_192.9804n_18.5_RB_BiocrustExp  0.018.500531410.1038/ncomms9289     
70 C9H10O4 C9H10O4_0p_181.0496n_19.4_RB_BiocrustExp  0.019.3767871110.1038/ncomms9289     
71 C9H18O10S C9H18O10S_0p_317.0547n_19.5_RB_BiocrustExp  0.019.5139675410.1038/ncomms9289     
72 C9H18O11S C9H18O11S_0p_333.0505n_18.5_RB_BiocrustExp  0.018.4505682610.1038/ncomms9289     
73 NA Unk_0p_565.1012n_20.1_RB_BiocrustExp  0.020.1414394610.1038/ncomms9289     
74 C9H16O9 Hexosylglycerate  0.019.5032219510.1038/ncomms9289     
75 C15H22O3 C15H22O3_0p_249.149n_6_RB_BiocrustExp  0.05.96984613710.1038/ncomms9289     
76 NA Unk_0p_297.1528n_6.7_RB_BiocrustExp  0.06.73392962110.1038/ncomms9289     
77 C6H12N2O3 Ala-AlaL-Alanyl-L-alanine 0.021.1890091710.1038/ncomms92895484352DEFJQIDDEAULHB-IMJSIDKUSA-NCC(C(=O)NC(C)C(=O)O)N72816CHEMONTID:0000013
78 NA (Glu-Val)  0.019.3853536110.1038/ncomms9289     
79 NA (Glu-Leu/Ile)  0.018.9128756110.1038/ncomms9289     
80 C8H14N2O5 (Glu-Ala)  0.020.0790479610.1038/ncomms9289     
81 C7H11NO5 acetylglutamate2-acetamidopentanedioic acid 0.019.5127013710.1038/ncomms9289185RFMMMVDNIPUKGG-UHFFFAOYSA-NCC(=O)NC(CCC(=O)O)C(=O)O172431CHEMONTID:0000013
82 C10H13N5O4 Adenosineadenosine 0.011.1985806510.1038/ncomms928960961OIRDTQYFTABQOQ-KQYNXXCUSA-NC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N16335 
83 C4H5N3O Cytosinecytosine 0.015.0841174510.1038/ncomms9289597OPTASPLRGRRNAP-UHFFFAOYSA-NC1=C(NC(=O)N=C1)N16040CHEMONTID:0000075
84 C8H20NO6P GlycerophosphocholineCholine Alfoscerate 0.022.9516797410.1038/ncomms9289657272SUHOQUVVVLNYQR-MRVPVSSYSA-NC[N+](C)(C)CCOP(=O)([O-])OCC(CO)O16870 
85 C5H5N5O Guanineguanine 0.016.163602310.1038/ncomms9289135398634UYTPUPDQBNUYGX-UHFFFAOYSA-NC1=NC2=C(N1)C(=O)NC(=N2)N16235 
86 C5H4N4O Hypoxanthinehypoxanthine 0.013.1669989810.1038/ncomms9289135398638FDGQSTZJBFJUBT-UHFFFAOYSA-NC1=NC2=C(N1)C(=O)NC=N217368 
87 C4H4N2O2 Uraciluracil 0.08.17950109310.1038/ncomms92891174ISAKRJDGNUQOIC-UHFFFAOYSA-NC1=CNC(=O)NC1=O17568CHEMONTID:0000075
88 NA Unk_268.9986p_0n_43.8_RB_BiocrustExp  0.043.8119464110.1038/ncomms9289     
89 C9H20N2O2 C9H20N2O2_189.1596p_0n_33.5_RB_BiocrustExp  0.033.4588370710.1038/ncomms9289     
90 C11H23N3O2 C11H23N3O2_230.1837p_0n_30.7_RB_BiocrustExp  0.030.652465410.1038/ncomms9289     
91 C7H15NO2 C7H15NO2_146.1187p_0n_25.5_RB_BiocrustExp  0.025.497016310.1038/ncomms9289     
92 NA Unk_507.2632p_0n_30.1_RB_BiocrustExp  0.030.0792921210.1038/ncomms9289     
93 C10H20N4O4 C10H20N4O4_261.1555p_0n_27.8_RB_BiocrustExp  0.027.7984182210.1038/ncomms9289     
94 NA Unk_729.3423p_0n_28_RB_BiocrustExp  0.028.0260146610.1038/ncomms9289     
95 NA Unk_665.3125p_0n_28.1_RB_BiocrustExp  0.028.0725854710.1038/ncomms9289     
96 NA Unk_288.1902p_0n_25.8_RB_BiocrustExp  0.025.8270823110.1038/ncomms9289     
97 NA Unk_717.3086p_0n_27.1_RB_BiocrustExp  0.027.0537066410.1038/ncomms9289     
98 C9H18N2O4 C9H18N2O4_219.134p_0n_24.2_RB_BiocrustExp  0.024.2096540610.1038/ncomms9289     
99 C11H22N2O3 C11H22N2O3_231.1709p_0n_24_RB_BiocrustExp  0.024.0463375110.1038/ncomms9289     
100 C10H20N2O3 C10H20N2O3_217.1546p_0n_24.2_RB_BiocrustExp  0.024.2121346710.1038/ncomms9289     
101 NA Hexahexose (6Hex)  0.023.6703168210.1038/ncomms9289     
102 NA Unk_457.163p_0n_25.2_RB_BiocrustExp  0.025.2264481710.1038/ncomms9289     
103 NA Unk_401.1956p_0n_24.8_RB_BiocrustExp  0.024.8075398210.1038/ncomms9289     
104 NA 9Hex+C7H16O7  0.024.6225738510.1038/ncomms9289     
105 NA Unk_263.1019p_0n_24.4_RB_BiocrustExp  0.024.4338784810.1038/ncomms9289     
106 NA Unk_216.125p_0n_23.2_RB_BiocrustExp  0.023.1912067210.1038/ncomms9289     
107 NA Pentahexose (5Hex)  0.023.1921493810.1038/ncomms9289     
108 NA Unk_129.0648p_0n_23.8_RB_BiocrustExp  0.023.8426170510.1038/ncomms9289     
109 C5H8N2O2 C5H8N2O2_129.0669p_0n_21.7_RB_BiocrustExp  0.021.7459737910.1038/ncomms9289     
110 C6H13N3O4 C6H13N3O4_192.0976p_0n_22_RB_BiocrustExp  0.021.9940976310.1038/ncomms9289     
111 C11H21N3O3 C11H21N3O3_244.1653p_0n_23.1_RB_BiocrustExp  0.023.1194031610.1038/ncomms9289     
112 C6H14N2O3S C6H14N2O3S_195.0817p_0n_23.1_RB_BiocrustExp  0.023.1290337910.1038/ncomms9289     
113 NA Histidine betaine  0.023.2663676910.1038/ncomms9289     
114 NA Unk_257.0965p_0n_24.6_RB_BiocrustExp  0.024.6474860510.1038/ncomms9289     
115 NA 8Hex+C7H16O7  0.024.3771154310.1038/ncomms9289     
116 NA Unk_287.1359p_0n_23.2_RB_BiocrustExp  0.023.1824391610.1038/ncomms9289     
117 NA Unk_287.234p_0n_23.9_RB_BiocrustExp  0.023.9004478810.1038/ncomms9289     
118 NA Unk_354.1525p_0n_23.2_RB_BiocrustExp  0.023.2009829310.1038/ncomms9289     
119 NA Unk_117.1036p_0n_22.6_RB_BiocrustExp  0.022.6251542510.1038/ncomms9289     
120 NA Unk_494.3482p_0n_22.8_RB_BiocrustExp  0.022.8271249310.1038/ncomms9289     
121 NA Unk_340.142p_0n_23.2_RB_BiocrustExp  0.023.1782020610.1038/ncomms9289     
122 NA Unk_258.1483p_0n_22.6_RB_BiocrustExp  0.022.6093340310.1038/ncomms9289     
123 NA Unk_480.3311p_0n_22.4_RB_BiocrustExp  0.022.3637535410.1038/ncomms9289     
124 NA Unk_141.1142p_0n_21.5_RB_BiocrustExp  0.021.5310689410.1038/ncomms9289     
125 NA Unk_203.0569p_0n_22_RB_BiocrustExp  0.022.0160180610.1038/ncomms9289     
126 C9H18N2O3 C9H18N2O3_203.14p_0n_21.7_RB_BiocrustExp  0.021.7031900310.1038/ncomms9289     
127 C5H11N3O2 Guanidinobutanoate  0.022.0249116410.1038/ncomms9289     
128 NA Unk_275.1354p_0n_21.8_RB_BiocrustExp  0.021.8390943710.1038/ncomms9289     
129 NA Unk_274.1535p_0n_22.1_RB_BiocrustExp  0.022.104948210.1038/ncomms9289     
130 C10H19N5O4 C10H19N5O4_274.1799p_0n_22.8_RB_BiocrustExp  0.022.7568597510.1038/ncomms9289     
131 C5H11NO3S Methionine sulfoxideDL-Methionine sulfoxide 0.021.3428956510.1038/ncomms9289847QEFRNWWLZKMPFJ-UHFFFAOYSA-NCS(=O)CCC(C(=O)O)N49033CHEMONTID:0000013
132 C7H14N2O3 C7H14N2O3_175.107p_0n_23.4_RB_BiocrustExp  0.023.3672794110.1038/ncomms9289     
133 NA Unk_513.1904p_0n_23.1_RB_BiocrustExp  0.023.10897310.1038/ncomms9289     
134 NA Unk_349.0974p_0n_22.8_RB_BiocrustExp  0.022.7679604710.1038/ncomms9289     
135 C7H14N2O3 acetylornithineacetylornithine 0.022.2316539610.1038/ncomms92896992102JRLGPAXAGHMNOL-LURJTMIESA-NCC(=O)NC(CCC[NH3+])C(=O)[O-]57805 
136 C8H16N2O3 C8H16N2O3_189.1239p_0n_22.2_RB_BiocrustExp  0.022.1720422510.1038/ncomms9289     
137 NA Unk_288.1924p_0n_22.1_RB_BiocrustExp  0.022.1095400110.1038/ncomms9289     
138 NA Unk_459.1863p_0n_21.8_RB_BiocrustExp  0.021.8282447410.1038/ncomms9289     
139 NA Mercaptohistidine betaine  0.021.786296210.1038/ncomms9289     
140 NA 2Hex+C7H16O7  0.021.6688344710.1038/ncomms9289     
141 NA Unk_294.1098p_0n_22_RB_BiocrustExp  0.022.0234269710.1038/ncomms9289     
142 C8H15NO3 C8H15NO3_174.1125p_0n_21.4_RB_BiocrustExp  0.021.4415151210.1038/ncomms9289     
143 NA Unk_638.2512p_0n_21.5_RB_BiocrustExp  0.021.5302738810.1038/ncomms9289     
144 NA Unk_205.1196p_0n_20.9_RB_BiocrustExp  0.020.8544081610.1038/ncomms9289     
145 NA Unk_189.1215p_0n_20.5_RB_BiocrustExp  0.020.4772252510.1038/ncomms9289     
146 C6H13N3O2 C6H13N3O2_160.1095p_0n_20.9_RB_BiocrustExp  0.020.9258030410.1038/ncomms9289     
147 C5H9NO3 C5H9NO3_132.0651p_0n_20.4_RB_BiocrustExp  0.020.4356802410.1038/ncomms9289     
148 NA Unk_275.0227p_0n_20.6_RB_BiocrustExp  0.020.5674082410.1038/ncomms9289     
149 NA Unk_349.2046p_0n_21.1_RB_BiocrustExp  0.021.0721226110.1038/ncomms9289     
150 C7H14N2O3 C7H14N2O3_175.108p_0n_20.3_RB_BiocrustExp  0.020.3213510810.1038/ncomms9289     
151 C7H15N3O3 C7H15N3O3_190.1185p_0n_20.5_RB_BiocrustExp  0.020.5090290410.1038/ncomms9289     
152 NA Unk_218.1134p_0n_19.9_RB_BiocrustExp  0.019.9136752710.1038/ncomms9289     
153 C9H19O11P Glucosylglycerolphosphate  0.019.774339410.1038/ncomms9289     
154 C10H20N4O3 C10H20N4O3_245.1637p_0n_19.7_RB_BiocrustExp  0.019.6774246410.1038/ncomms9289     
155 NA Unk_302.2132p_0n_20.9_RB_BiocrustExp  0.020.9474691110.1038/ncomms9289     
156 NA Unk_398.2081p_0n_20.9_RB_BiocrustExp  0.020.875163110.1038/ncomms9289     
157 NA Unk_344.126p_0n_20_RB_BiocrustExp  0.020.0463143910.1038/ncomms9289     
158 NA Unk_428.2144p_0n_20.5_RB_BiocrustExp  0.020.5341778310.1038/ncomms9289     
159 C9H15N3O2 C9H15N3O2_198.1231p_0n_20.3_RB_BiocrustExp  0.020.2929406810.1038/ncomms9289     
160 C9H17NO3 C9H17NO3_188.128p_0n_21.3_RB_BiocrustExp  0.021.2924585510.1038/ncomms9289     
161 NA Unk_462.2196p_0n_21.3_RB_BiocrustExp  0.021.2619306210.1038/ncomms9289     
162 NA Unk_314.1781p_0n_21.1_RB_BiocrustExp  0.021.0602130810.1038/ncomms9289     
163 NA Unk_774.252p_0n_20.8_RB_BiocrustExp  0.020.8000385710.1038/ncomms9289     
164 NA Unk_310.1757p_0n_23.4_RB_BiocrustExp  0.023.3846616710.1038/ncomms9289     
165 NA Unk_112.0769p_0n_20.5_RB_BiocrustExp  0.020.4713303810.1038/ncomms9289     
166 C13H21N3O3 C13H21N3O3_268.1669p_0n_20.3_RB_BiocrustExp  0.020.2629033410.1038/ncomms9289     
167 C6H15NO2 C6H15NO2_134.1175p_0n_20.1_RB_BiocrustExp  0.020.0921939210.1038/ncomms9289     
168 NA Unk_215.0154p_0n_20.6_RB_BiocrustExp  0.020.6048787310.1038/ncomms9289     
169 C10H18N2O6S Glu-methionine sulfoxide  0.020.1054263810.1038/ncomms9289     
170 NA Unk_335.0713p_0n_20.2_RB_BiocrustExp  0.020.2089679210.1038/ncomms9289     
171 NA Unk_381.1503p_0n_19.7_RB_BiocrustExp  0.019.7478210910.1038/ncomms9289     
172 NA Unk_403.1335p_0n_19.7_RB_BiocrustExp  0.019.7337771610.1038/ncomms9289     
173 C8H16N2O3 acetyllysine692-04-6 0.019.6618507710.1038/ncomms928992832DTERQYGMUDWYAZ-ZETCQYMHSA-NCC(=O)NCCCCC(C(=O)O)N17752CHEMONTID:0000013
174 C5H11NO2 Glycine betainebetaine 0.019.5536715210.1038/ncomms9289247KWIUHFFTVRNATP-UHFFFAOYSA-NC[N+](C)(C)CC(=O)[O-]17750CHEMONTID:0000013
175 NA Unk_316.1329p_0n_19.4_RB_BiocrustExp  0.019.3945078410.1038/ncomms9289     
176 NA Unk_149.0895p_0n_19.3_RB_BiocrustExp  0.019.3086330810.1038/ncomms9289     
177 NA Unk_204.0431p_0n_19.4_RB_BiocrustExp  0.019.4491896210.1038/ncomms9289     
178 NA Unk_302.1171p_0n_19.6_RB_BiocrustExp  0.019.5984562110.1038/ncomms9289     
179 C6H10N2O3 C6H10N2O3_159.0721p_0n_19.7_RB_BiocrustExp  0.019.6905339410.1038/ncomms9289     
180 C6H12N2O3 C6H12N2O3_161.0906p_0n_20.1_RB_BiocrustExp  0.020.0607649810.1038/ncomms9289     
181 NA Oligosaccharide  0.020.128044410.1038/ncomms9289     
182 NA Unk_174.1221p_0n_20.1_RB_BiocrustExp  0.020.1106053910.1038/ncomms9289     
183 NA Unk_231.1424p_0n_20.1_RB_BiocrustExp  0.020.0606141210.1038/ncomms9289     
184 NA Unk_360.1249p_0n_20_RB_BiocrustExp  0.019.986024410.1038/ncomms9289     
185 NA Unk_300.103p_0n_20.1_RB_BiocrustExp  0.020.0809758410.1038/ncomms9289     
186 C9H18N2O5 C9H18N2O5_235.1288p_0n_20.1_RB_BiocrustExp  0.020.0874242110.1038/ncomms9289     
187 NA Unk_254.0832p_0n_20.4_RB_BiocrustExp  0.020.4048259210.1038/ncomms9289     
188 NA Unk_291.0684p_0n_19.6_RB_BiocrustExp  0.019.6234756410.1038/ncomms9289     
189 NA Unk_217.1173p_0n_19.6_RB_BiocrustExp  0.019.5548801110.1038/ncomms9289     
190 C15H29O16P C15H29O16P_497.1291p_0n_19.9_RB_BiocrustExp  0.019.878679510.1038/ncomms9289     
191 NA Unk_230.0959p_0n_19.8_RB_BiocrustExp  0.019.7997876610.1038/ncomms9289     
192 NA Unk_286.1223p_0n_18.5_RB_BiocrustExp  0.018.5006473510.1038/ncomms9289     
193 NA Unk_244.1113p_0n_19.3_RB_BiocrustExp  0.019.304118410.1038/ncomms9289     
194 NA Unk_298.1221p_0n_19.2_RB_BiocrustExp  0.019.1797325610.1038/ncomms9289     
195 NA Unk_371.1806p_0n_19.2_RB_BiocrustExp  0.019.1764645510.1038/ncomms9289     
196 C6H11NO2 Pipecolic acidpiperidine-2-carboxylic acid 0.019.1429687110.1038/ncomms9289849HXEACLLIILLPRG-UHFFFAOYSA-NC1CCNC(C1)C(=O)O17964CHEMONTID:0000013
197 NA Unk_276.1001p_0n_18.5_RB_BiocrustExp  0.018.5036278810.1038/ncomms9289     
198 NA Unk_120.0649p_0n_17.7_RB_BiocrustExp  0.017.7011735510.1038/ncomms9289     
199 NA Unk_302.1972p_0n_18_RB_BiocrustExp  0.017.9503908510.1038/ncomms9289     
200 C6H8N2O2 C6H8N2O2_141.0657p_0n_18.9_RB_BiocrustExp  0.018.8816409410.1038/ncomms9289     
201 NA Unk_233.0618p_0n_18.5_RB_BiocrustExp  0.018.4950829110.1038/ncomms9289     
202 NA Unk_298.1223p_0n_17.8_RB_BiocrustExp  0.017.8408512910.1038/ncomms9289     
203 C6H6N2O2 Urocanic acidurocanic acid 0.018.0448676210.1038/ncomms9289736715LOIYMIARKYCTBW-OWOJBTEDSA-NC1=C(NC=N1)C=CC(=O)O27248CHEMONTID:0000078
204 NA Unk_276.1059p_0n_17.2_RB_BiocrustExp  0.017.1517192910.1038/ncomms9289     
205 C11H17NO7 C11H17NO7_276.1152p_0n_16.5_RB_BiocrustExp  0.016.4953411710.1038/ncomms9289     
206 NA Unk_253.0869p_0n_16.8_RB_BiocrustExp  0.016.8169533810.1038/ncomms9289     
207 NA Unk_330.1445p_0n_17.2_RB_BiocrustExp  0.017.2434937910.1038/ncomms9289     
208 NA Unk_354.1542p_0n_17.2_RB_BiocrustExp  0.017.2365238910.1038/ncomms9289     
209 NA Unk_328.137p_0n_17_RB_BiocrustExp  0.016.9912230410.1038/ncomms9289     
210 NA Unk_356.1625p_0n_16.9_RB_BiocrustExp  0.016.8656845710.1038/ncomms9289     
211 C6H12N2O3 C6H12N2O3_161.0928p_0n_16.9_RB_BiocrustExp  0.016.9436921410.1038/ncomms9289     
212 NA Unk_312.1457p_0n_17.8_RB_BiocrustExp  0.017.7609781210.1038/ncomms9289     
213 NA Unk_159.0791p_0n_17.5_RB_BiocrustExp  0.017.5141871910.1038/ncomms9289     
214 NA Unk_134.0296p_0n_17.7_RB_BiocrustExp  0.017.7168510210.1038/ncomms9289     
215 NA Unk_342.1577p_0n_17.6_RB_BiocrustExp  0.017.6136909310.1038/ncomms9289     
216 NA Unk_167.0515p_0n_17.5_RB_BiocrustExp  0.017.5295946110.1038/ncomms9289     
217 NA Unk_118.1224p_0n_17_RB_BiocrustExp  0.017.0363927310.1038/ncomms9289     
218 C11H23NO2 C11H23NO2_202.1758p_0n_16.4_RB_BiocrustExp  0.016.4206896210.1038/ncomms9289     
219 NA Unk_344.157p_0n_16.9_RB_BiocrustExp  0.016.8974278310.1038/ncomms9289     
220 C10H20N2O C10H20N2O_185.1633p_0n_16.7_RB_BiocrustExp  0.016.6582124310.1038/ncomms9289     
221 NA Unk_204.0869p_0n_16.9_RB_BiocrustExp  0.016.8649887410.1038/ncomms9289     
222 NA Leucine/Isoleucine  0.016.7594333910.1038/ncomms9289     
223 NA Unk_158.1507p_0n_16.3_RB_BiocrustExp  0.016.2597528510.1038/ncomms9289     
224 NA Unk_625.2631p_0n_15.4_RB_BiocrustExp  0.015.3959935810.1038/ncomms9289     
225 C9H18N2O C9H18N2O_171.1499p_0n_15.5_RB_BiocrustExp  0.015.5030760210.1038/ncomms9289     
226 NA Unk_164.054p_0n_14.4_RB_BiocrustExp  0.014.4124799910.1038/ncomms9289     
227 NA Unk_1152.645p_0n_14.6_RB_BiocrustExp  0.014.5957055710.1038/ncomms9289     
228 NA Unk_304.2808p_0n_13.1_RB_BiocrustExp  0.013.1284859310.1038/ncomms9289     
229 NA Unk_746.4142p_0n_17.1_RB_BiocrustExp  0.017.0814095510.1038/ncomms9289     
230 NA Unk_212.094p_0n_17.4_RB_BiocrustExp  0.017.3532863410.1038/ncomms9289     
231 NA Unk_314.1428p_0n_16.4_RB_BiocrustExp  0.016.3657696110.1038/ncomms9289     
232 C14H23N3O3S C14H23N3O3S_314.1542p_0n_16.1_RB_BiocrustExp  0.016.0935544310.1038/ncomms9289     
233 NA Unk_271.1234p_0n_16.3_RB_BiocrustExp  0.016.3122839210.1038/ncomms9289     
234 NA Unk_303.1299p_0n_16.4_RB_BiocrustExp  0.016.3518221910.1038/ncomms9289     
235 NA Unk_398.1758p_0n_16_RB_BiocrustExp  0.016.0168026110.1038/ncomms9289     
236 NA Unk_209.1103p_0n_16.4_RB_BiocrustExp  0.016.4336471610.1038/ncomms9289     
237 NA Unk_195.0251p_0n_15.8_RB_BiocrustExp  0.015.8423929910.1038/ncomms9289     
238 NA Unk_603.2775p_0n_15.3_RB_BiocrustExp  0.015.3417734510.1038/ncomms9289     
239 NA Unk_141.0544p_0n_15.7_RB_BiocrustExp  0.015.7360940610.1038/ncomms9289     
240 NA Unk_168.0624p_0n_15.2_RB_BiocrustExp  0.015.1561639110.1038/ncomms9289     
241 NA Unk_588.2905p_0n_15.2_RB_BiocrustExp  0.015.1651897710.1038/ncomms9289     
242 NA Unk_186.0703p_0n_15.2_RB_BiocrustExp  0.015.1504209710.1038/ncomms9289     
243 NA Unk_180.1021p_0n_15.2_RB_BiocrustExp  0.015.1677500710.1038/ncomms9289     
244 NA Unk_199.1804p_0n_16.4_RB_BiocrustExp  0.016.4000669110.1038/ncomms9289     
245 NA Unk_220.1148p_0n_16.4_RB_BiocrustExp  0.016.3811893910.1038/ncomms9289     
246 NA Unk_239.2059p_0n_16.1_RB_BiocrustExp  0.016.1297416110.1038/ncomms9289     
247 NA Unk_263.2126p_0n_15.7_RB_BiocrustExp  0.015.6919826810.1038/ncomms9289     
248 NA Unk_177.0887p_0n_15.8_RB_BiocrustExp  0.015.8007045410.1038/ncomms9289     
249 NA Unk_144.0798p_0n_15.8_RB_BiocrustExp  0.015.8373536510.1038/ncomms9289     
250 NA Unk_259.1094p_0n_15.4_RB_BiocrustExp  0.015.3597127710.1038/ncomms9289     
251 NA Unk_276.1031p_0n_15.3_RB_BiocrustExp  0.015.3077160710.1038/ncomms9289     
252 NA Unk_234.1266p_0n_15.2_RB_BiocrustExp  0.015.1702866310.1038/ncomms9289     
253 NA Unk_116.0679p_0n_15.3_RB_BiocrustExp  0.015.2545429410.1038/ncomms9289     
254 NA Unk_281.1501p_0n_16_RB_BiocrustExp  0.016.0015651310.1038/ncomms9289     
255 NA Unk_142.0865p_0n_15.1_RB_BiocrustExp  0.015.0574045810.1038/ncomms9289     
256 C27H50O12 C27H50O12_584.3612p_0n_14.5_RB_BiocrustExp  0.014.5025064910.1038/ncomms9289     
257 C34H62O17 C34H62O17_760.4323p_0n_14.7_RB_BiocrustExp  0.014.7339820510.1038/ncomms9289     
258 NA Unk_484.2498p_0n_14.8_RB_BiocrustExp  0.014.7820776810.1038/ncomms9289     
259 NA Unk_183.0975p_0n_14.5_RB_BiocrustExp  0.014.5064654510.1038/ncomms9289     
260 C10H7NO3 C10H7NO3_190.0461p_0n_14.7_RB_BiocrustExp  0.014.6889823510.1038/ncomms9289     
261 NA Unk_220.1185p_0n_14.8_RB_BiocrustExp  0.014.8271785710.1038/ncomms9289     
262 NA Unk_166.0716p_0n_14.5_RB_BiocrustExp  0.014.5000735810.1038/ncomms9289     
263 NA Unk_129.0623p_0n_14.3_RB_BiocrustExp  0.014.3266734810.1038/ncomms9289     
264 C11H15N5O5 Methylguanosine  0.014.3557483610.1038/ncomms9289     
265 NA Unk_290.2675p_0n_13.9_RB_BiocrustExp  0.013.9159834210.1038/ncomms9289     
266 NA Unk_182.0645p_0n_14.1_RB_BiocrustExp  0.014.1007299410.1038/ncomms9289     
267 NA Unk_130.1592p_0n_13.4_RB_BiocrustExp  0.013.4152952410.1038/ncomms9289     
268 C6H7N5O Methylguanine2-Amino-6-methoxypurine 0.013.3612938110.1038/ncomms928965275BXJHWYVXLGLDMZ-UHFFFAOYSA-NCOC1=NC(=NC2=C1NC=N2)N20689CHEMONTID:0000245
269 C4H4N2O2 C4H4N2O2_113.0341p_0n_13.4_RB_BiocrustExp  0.013.4179369410.1038/ncomms9289     
270 NA Unk_758.5627p_0n_13.4_RB_BiocrustExp  0.013.4294088310.1038/ncomms9289     
271 NA Unk_242.2861p_0n_13.1_RB_BiocrustExp  0.013.0772938210.1038/ncomms9289     
272 NA Unk_242.1024p_0n_13.3_RB_BiocrustExp  0.013.3337899110.1038/ncomms9289     
273 NA Unk_800.6217p_0n_13.4_RB_BiocrustExp  0.013.3755111910.1038/ncomms9289     
274 NA Unk_270.3165p_0n_12.9_RB_BiocrustExp  0.012.927616610.1038/ncomms9289     
275 NA Unk_272.1864p_0n_13.4_RB_BiocrustExp  0.013.4118801910.1038/ncomms9289     
276 NA Unk_666.3639p_0n_13.4_RB_BiocrustExp  0.013.4396548210.1038/ncomms9289     
277 NA Unk_772.5796p_0n_13.3_RB_BiocrustExp  0.013.271711810.1038/ncomms9289     
278 NA Unk_668.3243p_0n_13.5_RB_BiocrustExp  0.013.526639710.1038/ncomms9289     
279 NA Unk_786.5917p_0n_13.4_RB_BiocrustExp  0.013.3618074610.1038/ncomms9289     
280 NA Unk_670.4018p_0n_13.2_RB_BiocrustExp  0.013.2046346810.1038/ncomms9289     
281 NA Unk_694.3979p_0n_13.3_RB_BiocrustExp  0.013.2641980810.1038/ncomms9289     
282 NA Unk_696.4193p_0n_13.1_RB_BiocrustExp  0.013.1462768810.1038/ncomms9289     
283 NA Unk_103.954p_0n_13_RB_BiocrustExp  0.012.9817079210.1038/ncomms9289     
284 NA Unk_658.4025p_0n_12.9_RB_BiocrustExp  0.012.9479626710.1038/ncomms9289     
285 C12H25NO2 C12H25NO2_216.1965p_0n_12.4_RB_BiocrustExp  0.012.3914300510.1038/ncomms9289     
286 NA Unk_178.0751p_0n_12.8_RB_BiocrustExp  0.012.7712249710.1038/ncomms9289     
287 NA Unk_131.0701p_0n_15_RB_BiocrustExp  0.014.9936462510.1038/ncomms9289     
288 NA Unk_276.107p_0n_14.9_RB_BiocrustExp  0.014.8635180210.1038/ncomms9289     
289 NA Unk_291.0469p_0n_14.8_RB_BiocrustExp  0.014.7704670610.1038/ncomms9289     
290 NA Unk_138.0549p_0n_14.3_RB_BiocrustExp  0.014.332025210.1038/ncomms9289     
291 NA Unk_728.4062p_0n_14.5_RB_BiocrustExp  0.014.4557374810.1038/ncomms9289     
292 NA Unk_538.3202p_0n_14.2_RB_BiocrustExp  0.014.2056962810.1038/ncomms9289     
293 NA Unk_321.1524p_0n_14.1_RB_BiocrustExp  0.014.0594739310.1038/ncomms9289     
294 NA Unk_85.0299p_0n_14.3_RB_BiocrustExp  0.014.2871788310.1038/ncomms9289     
295 NA Unk_325.2007p_0n_13.5_RB_BiocrustExp  0.013.4653643910.1038/ncomms9289     
296 C5H7N3O Methylcytosine1-Methylcytosine 0.013.826688310.1038/ncomms928979143HWPZZUQOWRWFDB-UHFFFAOYSA-NCN1C=CC(=NC1=O)N39624CHEMONTID:0000075
297 NA Unk_760.5834p_0n_13.5_RB_BiocrustExp  0.013.4549834610.1038/ncomms9289     
298 NA Unk_181.0595p_0n_13.8_RB_BiocrustExp  0.013.7592600810.1038/ncomms9289     
299 NA Unk_342.1752p_0n_13.3_RB_BiocrustExp  0.013.324918210.1038/ncomms9289     
300 NA Unk_531.2464p_0n_13.2_RB_BiocrustExp  0.013.1698723210.1038/ncomms9289     
301 NA Unk_744.425p_0n_13_RB_BiocrustExp  0.013.0102733410.1038/ncomms9289     
302 NA Unk_686.4334p_0n_12.9_RB_BiocrustExp  0.012.9331642810.1038/ncomms9289     
303 NA Unk_910.6489p_0n_12.7_RB_BiocrustExp  0.012.6798695710.1038/ncomms9289     
304 NA Unk_141.0579p_0n_12_RB_BiocrustExp  0.011.9665427310.1038/ncomms9289     
305 NA Unk_202.2159p_0n_12.5_RB_BiocrustExp  0.012.4662739110.1038/ncomms9289     
306 NA Unk_202.2174p_0n_11.4_RB_BiocrustExp  0.011.4075625910.1038/ncomms9289     
307 NA Unk_159.0618p_0n_12.1_RB_BiocrustExp  0.012.1158399810.1038/ncomms9289     
308 NA Unk_742.425p_0n_12.1_RB_BiocrustExp  0.012.0571157610.1038/ncomms9289     
309 NA Unk_288.2915p_0n_12.1_RB_BiocrustExp  0.012.1351171410.1038/ncomms9289     
310 C5H8N2O2 C5H8N2O2_129.0666p_0n_11.3_RB_BiocrustExp  0.011.2830470110.1038/ncomms9289     
311 NA Unk_855.4774p_0n_11.7_RB_BiocrustExp  0.011.6994613610.1038/ncomms9289     
312 C5H7N3O C5H7N3O_126.0666p_0n_11.3_RB_BiocrustExp  0.011.3317092510.1038/ncomms9289     
313 NA Unk_854.4743p_0n_11.9_RB_BiocrustExp  0.011.9322911410.1038/ncomms9289     
314 NA Unk_186.2228p_0n_11_RB_BiocrustExp  0.011.0103006310.1038/ncomms9289     
315 C6H6N4O C6H6N4O_151.0613p_0n_11.2_RB_BiocrustExp  0.011.2113204310.1038/ncomms9289     
316 NA Unk_998.6661p_0n_10.6_RB_BiocrustExp  0.010.6160347410.1038/ncomms9289     
317 NA Unk_271.1657p_0n_10.1_RB_BiocrustExp  0.010.1374224310.1038/ncomms9289     
318 NA Unk_116.0709p_0n_9.7_RB_BiocrustExp  0.09.74425691610.1038/ncomms9289     
319 NA Unk_86.0608p_0n_10.5_RB_BiocrustExp  0.010.517333510.1038/ncomms9289     
320 NA Unk_222.0989p_0n_9.7_RB_BiocrustExp  0.09.74648158110.1038/ncomms9289     
321 NA Unk_398.2028p_0n_9.8_RB_BiocrustExp  0.09.79428935610.1038/ncomms9289     
322 NA Unk_257.1855p_0n_11.1_RB_BiocrustExp  0.011.0813634410.1038/ncomms9289     
323 NA Unk_484.2587p_0n_10.3_RB_BiocrustExp  0.010.310261510.1038/ncomms9289     
324 NA Unk_433.1685p_0n_10.3_RB_BiocrustExp  0.010.2503267510.1038/ncomms9289     
325 NA Unk_298.1133p_0n_10.1_RB_BiocrustExp  0.010.1428434210.1038/ncomms9289     
326 C9H18N2O2 C9H18N2O2_187.1452p_0n_10.3_RB_BiocrustExp  0.010.3179727410.1038/ncomms9289     
327 C6H7NO2 C6H7NO2_126.0558p_0n_8.9_RB_BiocrustExp  0.08.89259334510.1038/ncomms9289     
328 NA Unk_662.4849p_0n_8.6_RB_BiocrustExp  0.08.58674911310.1038/ncomms9289     
329 NA Unk_290.2663p_0n_8_RB_BiocrustExp  0.08.03529343910.1038/ncomms9289     
330 NA Unk_928.6022p_0n_8_RB_BiocrustExp  0.07.99002508410.1038/ncomms9289     
331 NA Unk_163.1074p_0n_8_RB_BiocrustExp  0.08.01489779710.1038/ncomms9289     
332 NA Unk_288.2928p_0n_9.9_RB_BiocrustExp  0.09.88567191510.1038/ncomms9289     
333 NA Unk_167.0917p_0n_9.4_RB_BiocrustExp  0.09.36092598210.1038/ncomms9289     
334 C6H7N5 Methyladenine2-Methyl-1H-purin-6-amine 0.09.08487393510.1038/ncomms928915048SMADWRYCYBUIKH-UHFFFAOYSA-NCC1=NC(=C2C(=N1)N=CN2)N0CHEMONTID:0000245
335 NA Unk_570.3509p_0n_9_RB_BiocrustExp  0.09.00378189510.1038/ncomms9289     
336 NA Unk_522.6061p_0n_8.1_RB_BiocrustExp  0.08.09100605710.1038/ncomms9289     
337 NA Unk_298.1028p_0n_8_RB_BiocrustExp  0.07.97869884810.1038/ncomms9289     
338 NA Unk_298.1294p_0n_7.9_RB_BiocrustExp  0.07.94685892510.1038/ncomms9289     
339 C9H17NO C9H17NO_156.1381p_0n_7.8_RB_BiocrustExp  0.07.83954060610.1038/ncomms9289     
340 C8H15O8 C8H15O8_195.1223p_0n_7.8_RB_BiocrustExp  0.07.84628142410.1038/ncomms9289     
341 NA Unk_181.0945p_0n_6.1_RB_BiocrustExp  0.06.09009623710.1038/ncomms9289     
342 NA Unk_181.0244p_0n_7.7_RB_BiocrustExp  0.07.71843914310.1038/ncomms9289     
343 NA Unk_534.3642p_0n_7.9_RB_BiocrustExp  0.07.93809804810.1038/ncomms9289     
344 NA Unk_764.5344p_0n_7.4_RB_BiocrustExp  0.07.39628140210.1038/ncomms9289     
345 C12H23NO C12H23NO_198.1841p_0n_7.2_RB_BiocrustExp  0.07.21877077310.1038/ncomms9289     
346 NA Unk_796.5885p_0n_6.9_RB_BiocrustExp  0.06.94822833510.1038/ncomms9289     
347 NA Unk_766.5446p_0n_7.3_RB_BiocrustExp  0.07.33801355610.1038/ncomms9289     
348 NA Unk_768.5613p_0n_7.3_RB_BiocrustExp  0.07.276238910.1038/ncomms9289     
349 NA Unk_794.5718p_0n_7.2_RB_BiocrustExp  0.07.24581381610.1038/ncomms9289     
350 NA Unk_504.3179p_0n_5.8_RB_BiocrustExp  0.05.83259884110.1038/ncomms9289     
351 NA Unk_522.5901p_0n_4.9_RB_BiocrustExp  0.04.89090143910.1038/ncomms9289     
352 NA Unk_240.1709p_0n_4.5_RB_BiocrustExp  0.04.5477990710.1038/ncomms9289     
353 NA Unk_930.6262p_0n_4.6_RB_BiocrustExp  0.04.63040453810.1038/ncomms9289     
354 NA Unk_284.2019p_0n_4.6_RB_BiocrustExp  0.04.6126548610.1038/ncomms9289     
355 NA Unk_239.146p_0n_4.7_RB_BiocrustExp  0.04.65796030610.1038/ncomms9289     
356 NA Unk_766.5415p_0n_4.3_RB_BiocrustExp  0.04.32172639310.1038/ncomms9289     
357 NA Unk_768.5573p_0n_4.2_RB_BiocrustExp  0.04.24569168810.1038/ncomms9289     
358 NA Unk_387.171p_0n_4.3_RB_BiocrustExp  0.04.2556461110.1038/ncomms9289     
359 NA Unk_415.2047p_0n_4.2_RB_BiocrustExp  0.04.20263180210.1038/ncomms9289     
360 NA Unk_338.3451p_0n_4.1_RB_BiocrustExp  0.04.05552381710.1038/ncomms9289     
361 NA Unk_871.5782p_0n_4.2_RB_BiocrustExp  0.04.16344015210.1038/ncomms9289     
362 NA Unk_568.2998p_0n_4.2_RB_BiocrustExp  0.04.18993541810.1038/ncomms9289     
363 NA Unk_536.5839p_0n_4_RB_BiocrustExp  0.04.03810972210.1038/ncomms9289     
364 NA Unk_359.3152p_0n_4.1_RB_BiocrustExp  0.04.11759813610.1038/ncomms9289     
365 NA Unk_331.2834p_0n_4.1_RB_BiocrustExp  0.04.12939716610.1038/ncomms9289     
366 NA Unk_393.2919p_0n_4.1_RB_BiocrustExp  0.04.05628210810.1038/ncomms9289     
367 NA Unk_149.0292p_0n_4_RB_BiocrustExp  0.03.98880808510.1038/ncomms9289     
368 NA Unk_285.2229p_0n_4.1_RB_BiocrustExp  0.04.08984505410.1038/ncomms9289     
369 NA Unk_391.2839p_0n_3.9_RB_BiocrustExp  0.03.90504754910.1038/ncomms9289     
370 NA Unk_536.5688p_0n_4.1_RB_BiocrustExp  0.04.05961946410.1038/ncomms9289     
371 NA Unk_508.5461p_0n_4.1_RB_BiocrustExp  0.04.05808097110.1038/ncomms9289     
372 NA Unk_654.3343p_0n_3.9_RB_BiocrustExp  0.03.87701396710.1038/ncomms9289     
373 NA Unk_653.3015p_0n_3.9_RB_BiocrustExp  0.03.93938955110.1038/ncomms9289     
374 NA Unk_466.5358p_0n_8.2_RB_BiocrustExp  0.08.18560150610.1038/ncomms9289     
375 NA Unk_496.3518p_0n_7.9_RB_BiocrustExp  0.07.91835769210.1038/ncomms9289     
376 NA Unk_720.5592p_0n_7.3_RB_BiocrustExp  0.07.30173380610.1038/ncomms9289     
377 NA Unk_746.5825p_0n_7.2_RB_BiocrustExp  0.07.2070605110.1038/ncomms9289     
378 NA Unk_732.5578p_0n_7.3_RB_BiocrustExp  0.07.31945298110.1038/ncomms9289     
379 NA Unk_123.0545p_0n_7.6_RB_BiocrustExp  0.07.57906482410.1038/ncomms9289     
380 NA Unk_388.2337p_0n_4.6_RB_BiocrustExp  0.04.63815435410.1038/ncomms9289     
381 NA Unk_298.1679p_0n_4.6_RB_BiocrustExp  0.04.61675291310.1038/ncomms9289     
382 NA Unk_910.6462p_0n_4.7_RB_BiocrustExp  0.04.70009609910.1038/ncomms9289     
383 NA Unk_732.566p_0n_4.4_RB_BiocrustExp  0.04.38596505710.1038/ncomms9289     
384 NA Unk_228.1772p_0n_4.3_RB_BiocrustExp  0.04.31326368510.1038/ncomms9289     
385 NA Unk_352.1933p_0n_4.2_RB_BiocrustExp  0.04.21090346910.1038/ncomms9289     
386 NA Unk_746.5806p_0n_4.4_RB_BiocrustExp  0.04.38505340810.1038/ncomms9289     
387 NA Unk_1044.137p_0n_4.2_RB_BiocrustExp  0.04.21000510610.1038/ncomms9289     
388 NA Unk_282.2799p_0n_4.1_RB_BiocrustExp  0.04.11295929610.1038/ncomms9289     
389 NA Unk_680.4921p_0n_3.9_RB_BiocrustExp  0.03.90063411610.1038/ncomms9289     
390 NA Unk_640.3337p_0n_4.2_RB_BiocrustExp  0.04.17898550710.1038/ncomms9289     
391 NA Unk_584.5314p_0n_3.9_RB_BiocrustExp  0.03.9049667610.1038/ncomms9289     
392 NA Unk_570.5125p_0n_3.9_RB_BiocrustExp  0.03.94575715110.1038/ncomms9289     
393 NA Unk_628.5539p_0n_3.9_RB_BiocrustExp  0.03.88426088310.1038/ncomms9289     
394 NA Unk_586.5381p_0n_3.9_RB_BiocrustExp  0.03.9083355910.1038/ncomms9289     
395 NA Unk_598.3841p_0n_8.1_RB_BiocrustExp  0.08.1109622210.1038/ncomms9289     
396 NA Unk_998.6592p_0n_8.2_RB_BiocrustExp  0.08.23728403510.1038/ncomms9289     
397 NA Unk_306.2247p_0n_8.1_RB_BiocrustExp  0.08.06405425410.1038/ncomms9289     
398 NA Unk_826.5135p_0n_8.1_RB_BiocrustExp  0.08.08393461110.1038/ncomms9289     
399 NA Unk_994.5942p_0n_8.4_RB_BiocrustExp  0.08.43308828110.1038/ncomms9289     
400 NA Unk_800.5295p_0n_8_RB_BiocrustExp  0.08.03708129210.1038/ncomms9289     
401 NA Unk_978.5983p_0n_8.6_RB_BiocrustExp  0.08.55240016110.1038/ncomms9289     
402 NA Unk_976.587p_0n_8.5_RB_BiocrustExp  0.08.4744311510.1038/ncomms9289     
403 NA Unk_962.602p_0n_8.3_RB_BiocrustExp  0.08.27050586710.1038/ncomms9289     
404 NA Unk_574.3239p_0n_7.9_RB_BiocrustExp  0.07.90184338110.1038/ncomms9289     
405 NA Unk_692.4286p_0n_8_RB_BiocrustExp  0.07.97156575910.1038/ncomms9289     
406 NA Unk_536.6112p_0n_8.2_RB_BiocrustExp  0.08.17926353110.1038/ncomms9289     
407 NA Unk_798.5406p_0n_7.9_RB_BiocrustExp  0.07.90727619510.1038/ncomms9289     
408 NA Unk_784.5591p_0n_7.9_RB_BiocrustExp  0.07.87715765210.1038/ncomms9289     
409 NA Unk_296.0829p_0n_7.8_RB_BiocrustExp  0.07.78300114510.1038/ncomms9289     
410 NA Unk_266.1233p_0n_7.6_RB_BiocrustExp  0.07.62236027910.1038/ncomms9289     
411 C12H17N5O4 Dimethyladenosinedimethyladenosine 0.07.6321604510.1038/ncomms928954568893ZVVCYWXWKCVZEQ-MCHASIABSA-NCC(C)(C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)O0 
412 NA Unk_500.3954p_0n_6.8_RB_BiocrustExp  0.06.76613626910.1038/ncomms9289     
413 NA Unk_403.177p_0n_6.6_RB_BiocrustExp  0.06.58793755210.1038/ncomms9289     
414 NA Unk_387.1806p_0n_6.4_RB_BiocrustExp  0.06.39531927710.1038/ncomms9289     
415 NA Unk_404.2065p_0n_6.4_RB_BiocrustExp  0.06.3953255410.1038/ncomms9289     
416 NA Unk_160.1138p_0n_6.7_RB_BiocrustExp  0.06.66072585510.1038/ncomms9289     
417 C7H12N2O2 C7H12N2O2_157.0971p_0n_7_RB_BiocrustExp  0.07.03077958210.1038/ncomms9289     
418 NA Unk_300.1979p_0n_6_RB_BiocrustExp  0.05.95127404410.1038/ncomms9289     
419 NA Unk_244.1911p_0n_6_RB_BiocrustExp  0.06.03163339710.1038/ncomms9289     
420 NA Unk_217.1045p_0n_6.3_RB_BiocrustExp  0.06.27859614410.1038/ncomms9289     
421 NA Unk_244.1893p_0n_6_RB_BiocrustExp  0.06.03163339710.1038/ncomms9289     
422 NA Unk_138.0909p_0n_7.9_RB_BiocrustExp  0.07.90621417510.1038/ncomms9289     
423 NA Unk_316.2128p_0n_6.1_RB_BiocrustExp  0.06.10700814410.1038/ncomms9289     
424 NA Unk_260.186p_0n_5.2_RB_BiocrustExp  0.05.15611901110.1038/ncomms9289     
425 NA Unk_824.7706p_0n_5.3_RB_BiocrustExp  0.05.34779491510.1038/ncomms9289     
426 NA Unk_256.1155p_0n_6_RB_BiocrustExp  0.05.9892510210.1038/ncomms9289     
427 NA Unk_198.1135p_0n_7_RB_BiocrustExp  0.07.00367393410.1038/ncomms9289     
428 NA Unk_179.0794p_0n_7.8_RB_BiocrustExp  0.07.83011836310.1038/ncomms9289     
429 C7H14N2O2 C7H14N2O2_159.1121p_0n_6.5_RB_BiocrustExp  0.06.4638622810.1038/ncomms9289     
430 NA Unk_656.5807p_0n_4_RB_BiocrustExp  0.03.98590986810.1038/ncomms9289     
431 NA Unk_295.2229p_0n_4.4_RB_BiocrustExp  0.04.38056555310.1038/ncomms9289     
432 NA Unk_293.2106p_0n_4.4_RB_BiocrustExp  0.04.35618479710.1038/ncomms9289     
433 NA Unk_281.1949p_0n_4.2_RB_BiocrustExp  0.04.17139859610.1038/ncomms9289     
434 NA Unk_361.2922p_0n_4.2_RB_BiocrustExp  0.04.15397896710.1038/ncomms9289     
435 NA Unk_836.6093p_0n_4.5_RB_BiocrustExp  0.04.50245584710.1038/ncomms9289     
436 NA Unk_195.0719p_0n_7.6_RB_BiocrustExp  0.07.55384006910.1038/ncomms9289     
437 NA Unk_514.2451p_0n_4.6_RB_BiocrustExp  0.04.58014088510.1038/ncomms9289     
438 NA Unk_692.4242p_0n_4.6_RB_BiocrustExp  0.04.61465047710.1038/ncomms9289     
439 NA Unk_664.4641p_0n_4.5_RB_BiocrustExp  0.04.51191841410.1038/ncomms9289     
440 NA Unk_197.1192p_0n_4.4_RB_BiocrustExp  0.04.36766191610.1038/ncomms9289     
441 NA Unk_188.1754p_0n_4.7_RB_BiocrustExp  0.04.65907170810.1038/ncomms9289     
442 NA Unk_199.1315p_0n_4.4_RB_BiocrustExp  0.04.42051706810.1038/ncomms9289     
443 NA Unk_207.1583p_0n_4.5_RB_BiocrustExp  0.04.46466687310.1038/ncomms9289     
444 NA Unk_339.2504p_0n_4.7_RB_BiocrustExp  0.04.71555589710.1038/ncomms9289     
445 NA Unk_804.5792p_0n_4.5_RB_BiocrustExp  0.04.48711619410.1038/ncomms9289     
446 NA Unk_114.0454p_0n_4.7_RB_BiocrustExp  0.04.71922595110.1038/ncomms9289     
447 NA Unk_419.1691p_0n_4.4_RB_BiocrustExp  0.04.42338298410.1038/ncomms9289     
448 NA Unk_802.5722p_0n_4.5_RB_BiocrustExp  0.04.46759920210.1038/ncomms9289     
449 NA Unk_896.6298p_0n_4.7_RB_BiocrustExp  0.04.68441793410.1038/ncomms9289     
450 NA Unk_800.5545p_0n_4.5_RB_BiocrustExp  0.04.49371256610.1038/ncomms9289     
451 NA Unk_816.55p_0n_4.5_RB_BiocrustExp  0.04.45890904210.1038/ncomms9289     
452 NA Unk_804.5803p_0n_4.5_RB_BiocrustExp  0.04.48711619410.1038/ncomms9289     
453 NA Unk_362.2814p_0n_4.4_RB_BiocrustExp  0.04.37019998310.1038/ncomms9289     
454 NA Unk_784.553p_0n_4.4_RB_BiocrustExp  0.04.38915498410.1038/ncomms9289     
455 NA Unk_187.1102p_0n_4.3_RB_BiocrustExp  0.04.31495857310.1038/ncomms9289     
456 NA Unk_720.5623p_0n_4.5_RB_BiocrustExp  0.04.45058054510.1038/ncomms9289     
457 NA Unk_309.2374p_0n_4_RB_BiocrustExp  0.04.0496410310.1038/ncomms9289     
458 NA Unk_724.5112p_0n_4.2_RB_BiocrustExp  0.04.23962019910.1038/ncomms9289     
459 NA Unk_796.539p_0n_4.4_RB_BiocrustExp  0.04.38267580610.1038/ncomms9289     
460 NA Unk_764.5402p_0n_4.3_RB_BiocrustExp  0.04.29669476310.1038/ncomms9289     
461 NA Unk_357.147p_0n_4.2_RB_BiocrustExp  0.04.19166262810.1038/ncomms9289     
462 NA Unk_325.2379p_0n_4.2_RB_BiocrustExp  0.04.24222053310.1038/ncomms9289     
463 NA Unk_728.4241p_0n_4.5_RB_BiocrustExp  0.04.47343353910.1038/ncomms9289     
464 C21H42O4 C21H42O4_376.34p_0n_4.2_RB_BiocrustExp  0.04.20497156110.1038/ncomms9289     
465 NA Unk_344.2797p_0n_4_RB_BiocrustExp  0.04.02912662810.1038/ncomms9289     
466 NA Unk_374.2877p_0n_4.1_RB_BiocrustExp  0.04.14240113110.1038/ncomms9289     
467 NA Unk_537.5349p_0n_4.3_RB_BiocrustExp  0.04.30915392510.1038/ncomms9289     
468 NA Unk_283.228p_0n_4_RB_BiocrustExp  0.04.01258764910.1038/ncomms9289     
469 NA Unk_186.0767p_0n_4.3_RB_BiocrustExp  0.04.3103101610.1038/ncomms9289     
470 NA Unk_834.5371p_0n_3.9_RB_BiocrustExp  0.03.88489857310.1038/ncomms9289     
471 C3H7NO2 alanineL-alanine 89.047119.610.1039/c1mb05196b5950QNAYBMKLOCPYGJ-REOHCLBHSA-NCC(C(=O)O)N16977CHEMONTID:0000013
472 C10H14N5O7P AMP5'-adenylic acid 347.063920.7110.1039/c1mb05196b6083UDMBCSSLTHHNCD-KQYNXXCUSA-NC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N16027CHEMONTID:0001544
473 C5H11NO2 betainebetaine 117.079717.3510.1039/c1mb05196b247KWIUHFFTVRNATP-UHFFFAOYSA-NC[N+](C)(C)CC(=O)[O-]17750CHEMONTID:0000013
474 C9H13N3O5 cytidinecytidine 243.085520514.7410.1039/c1mb05196b6175UHDGCWIWMRVCDJ-XVFCMESISA-NC1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O17562CHEMONTID:0000480
475 C14H18N2O5 gamma-Glu-PheH-gamma-glu-phe-oh 294.122818.7410.1039/c1mb05196b111299XHHOHZPNYFQJKL-QWRGUYRKSA-NC1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N89582CHEMONTID:0000013
476 C6H12O6 glucoseD-glucose 180.063319.9910.1039/c1mb05196b5793WQZGKKKJIJFFOK-GASJEMHNSA-NC(C1C(C(C(C(O1)O)O)O)O)O4167CHEMONTID:0000011
477 C9H16O9 glucosylglycerate  268.080619.4410.1039/c1mb05196b     
478 C9H18O8 glucosylglycerol1-O-(D-glucosyl)glycerol 254.10116.7110.1039/c1mb05196b11658901NHJUPBDCSOGIKX-QMWFWAMKSA-NC(C1C(C(C(C(O1)OCC(CO)O)O)O)O)O91033CHEMONTID:0000637
479 C11H14N2O3 Gly-PheGlycyl-L-phenylalanine 222.100817.0810.1039/c1mb05196b92953JBCLFWXMTIKCCB-VIFPVBQESA-NC1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN73912CHEMONTID:0000013
480 C10H13N5O5 guanosineguanosine 283.091415.7610.1039/c1mb05196b135398635NYHBQMYGNKIUIF-UUOKFMHZSA-NC1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N16750CHEMONTID:0000479
481 C11H18N4O3 His-ValH-His-Val-OH 254.136919.3610.1039/c1mb05196b7021871VLDVBZICYBVQHB-IUCAKERBSA-NCC(C)C(C(=O)O)NC(=O)C(CC1=CN=CN1)N74060CHEMONTID:0000013
482 NA Unk_866.5347p_0n_4.4_RB_BiocrustExp  0.04.38498688510.1038/ncomms9289     
483 C11H15N5O4 methyladenosine(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol 281.11217.3810.1039/c1mb05196b9878825MXYRZDAGKTVQIL-IOSLPCCCSA-NCC1(C(C(C(O1)CO)O)O)N2C=NC3=C(N=CN=C32)N0CHEMONTID:0000479
484 C11H15N5O3S methylthioadenosineMethylthioadenosine 297.08986.7810.1039/c1mb05196b439176WUUGFSXJNOTRMR-IOSLPCCCSA-NCSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O17509CHEMONTID:0004503
485 C10H14N2O6 methyluridinemethyluridine 258.08488.0210.1039/c1mb05196b9878327ODDDVFDZBGTKDX-VPCXQMTMSA-NCC1(C(C(C(O1)CO)O)O)N2C=CC(=O)NC2=O0 
486 C6H6N2O nicotinamidenicotinamide 122.0486.2610.1039/c1mb05196b936DFPAKSUCGFBDDF-UHFFFAOYSA-NC1=CC(=CN=C1)C(=O)N17154 
487 C8H11N phenylethylaminePhenethylamine 121.089149412.0710.1039/c1mb05196b1001BHHGXPLMPWCGHP-UHFFFAOYSA-NC1=CC=C(C=C1)CCN18397CHEMONTID:0000186
488 C8H11NO3 pyridoxinepyridoxine 169.07397.0410.1039/c1mb05196b1054LXNHXLLTXMVWPM-UHFFFAOYSA-NCC1=NC=C(C(=C1O)CO)CO16709 
489 C12H16N4OS thiaminethiamine 264.103614.9610.1039/c1mb05196b1130JZRWCGZRTZMZEH-UHFFFAOYSA-NCC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO18385CHEMONTID:0000075
490 C7H14N2O4 Thr-AlaH-THR-ALA-OH 190.095519.5610.1039/c1mb05196b7010578VPZKQTYZIVOJDV-LMVFSUKVSA-NCC(C(C(=O)NC(C)C(=O)O)N)O74824 
491 C4H9NO3 threonineL-threonine 119.057419.7810.1039/c1mb05196b6288AYFVYJQAPQTCCC-GBXIJSLDSA-NCC(C(C(=O)O)N)O16857 
492 C7H14N2O5 Thr-SerH-THR-SER-OH 206.088119.3810.1039/c1mb05196b7016065GXDLGHLJTHMDII-WISUUJSJSA-NCC(C(C(=O)NC(CO)C(=O)O)N)O73664 
493 C9H12N2O6 uridineuridine 244.06899.9510.1039/c1mb05196b6029DRTQHJPVMGBUCF-XVFCMESISA-NC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O16704CHEMONTID:0000480
494 C10H18N2O5 Val-GluH-Val-Glu-OH 246.120420.0610.1039/c1mb05196b7009623UPJONISHZRADBH-XPUUQOCRSA-NCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N75011 
495 NA Unk_812.558p_0n_4_RB_BiocrustExp  0.03.9897773610.1038/ncomms9289     
496 NA Unk_850.5403p_0n_4_RB_BiocrustExp  0.04.03497173810.1038/ncomms9289     
497 NA Unk_810.5453p_0n_4_RB_BiocrustExp  0.03.99122769810.1038/ncomms9289     
498 NA Unk_684.2053p_0n_3.9_RB_BiocrustExp  0.03.90221269110.1038/ncomms9289     
499 NA Unk_610.1869p_0n_3.9_RB_BiocrustExp  0.03.897566810.1038/ncomms9289     
500 NA Unk_201.0189p_0n_8.5_RB_BiocrustExp  0.08.50144941310.1038/ncomms9289     
501 C11H17N3O5 Dimethylcytidine  0.09.21555064210.1038/ncomms9289     
502 C10H7NO3 Kynurenic acidkynurenic acid 0.08.96784953110.1038/ncomms92893845HCZHHEIFKROPDY-UHFFFAOYSA-NC1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O18344CHEMONTID:0002552
503 NA Unk_360.171p_0n_29.1_RB_BiocrustExp  0.029.0941057610.1038/ncomms9289     
504 NA Unk_304.2999p_0n_10.3_RB_BiocrustExp  0.010.288757310.1038/ncomms9289     
505 NA Unk_332.331p_0n_10.1_RB_BiocrustExp  0.010.1380543310.1038/ncomms9289     
506 C4H11NO3 C4H11NO3_122.0807p_0n_29.7_RB_BiocrustExp  0.029.6559831810.1038/ncomms9289     
507 C6H13N3O2 C6H13N3O2_160.1076p_0n_10_RB_BiocrustExp  0.010.003269810.1038/ncomms9289     
508 NA Unk_289.1337p_0n_27.7_RB_BiocrustExp  0.027.6594448310.1038/ncomms9289     
509 NA Unk_303.1407p_0n_26.6_RB_BiocrustExp  0.026.6473923210.1038/ncomms9289     
510 C10H19N5O5 Asp-ArgAsp-Arg 0.024.6214363610.1038/ncomms928916122509PSZNHSNIGMJYOZ-WDSKDSINSA-NC(CC(C(=O)O)NC(=O)C(CC(=O)O)N)CN=C(N)N73445CHEMONTID:0000013
511 C15H26N6O7 Gln-Gln-GlnGln-Gln-Gln 0.021.9824546410.1038/ncomms9289145455035PKVWNYGXMNWJSI-CIUDSAMLSA-NC(CC(=O)N)C(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)N162070 
512 NA (Glu-Met)  0.019.1171775210.1038/ncomms9289     
513 C10H12N4O5 inosineinosine 268.08076957.49WoM manuscript135398641UGQMRVRMYYASKQ-KQYNXXCUSA-NC1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O17596 
514 C11H13NO3 N-acetyl-phenylalanineN-Acetyl-L-phenylalanine 207.08954334.55WoM manuscript74839CBQJSKKFNMDLON-JTQLQIEISA-NCC(=O)NC(CC1=CC=CC=C1)C(=O)O16259 
515 C10H14N2O5 thymidinethymidine 242.09027163.1WoM manuscript5789IQFYYKKMVGJFEH-XLPZGREQSA-NCC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O17748CHEMONTID:0002180
516 C5H6N2O2 thyminethymine 126.04292743.07WoM manuscript1135RWQNBRDOKXIBIV-UHFFFAOYSA-NCC1=CNC(=O)NC1=O17821 
517 C4H9NO2 4-aminobutanoate4-aminobutanoate 103.063328512.5WoM manuscript5460232BTCSSZJGUNDROE-UHFFFAOYSA-MC(CC(=O)[O-])CN30566CHEMONTID:0000013
518 C4H7N3O creatininecreatinine 113.05891195.29WoM manuscript588DDRJAANPRJIHGJ-UHFFFAOYSA-NCN1CC(=O)N=C1N16737 
519 C5H11NO2 5-aminopentanoate5-Aminovaleric acid 117.078978612.72WoM manuscript138JJMDCOVWQOJGCB-UHFFFAOYSA-NC(CCN)CC(=O)O15887CHEMONTID:0000013
520 C4H9NO3 threonine isomers (coeluters: threonine, homoserine, allothreonine)  119.058243211.96WoM manuscript     
521 C6H5NO2 nicotinatenicotinate 123.03202846.97WoM manuscript937PVNIIMVLHYAWGP-UHFFFAOYSA-MC1=CC(=CN=C1)C(=O)[O-]32544 
522 C2H7NO3S taurinetaurine 125.014664112.18WoM manuscript1123XOAAWQZATWQOTB-UHFFFAOYSA-NC(CS(=O)(=O)O)N15891 
523 C5H6N2O2 4-imidazoleacetic acid645-65-8 126.042927411.13WoM manuscript96215PRJKNHOMHKJCEJ-UHFFFAOYSA-NC1=C(NC=N1)CC(=O)O16974 
524 C5H7NO3 5-oxo-proline  129.04259319.92WoM manuscript     
525 C6H14N2O N-acetylputrescineN-(4-aminobutyl)acetamide 130.11061319.9WoM manuscript122356KLZGKIDSEJWEDW-UHFFFAOYSA-NCC(=O)NCCCCN17768CHEMONTID:0002484
526 C5H9NO3 trans-4-hydroxyprolineL-Hydroxyproline 131.058243211.49WoM manuscript5810PMMYEEVYMWASQN-DMTCNVIQSA-NC1C(CNC1C(=O)O)O18095 
527 C5H9NO3 cis-4-hydroxyprolinecis-4-Hydroxy-L-proline 131.058243212.0WoM manuscript440015PMMYEEVYMWASQN-IMJSIDKUSA-NC1C(CNC1C(=O)O)O28397 
528 C6H13NO2 leucine/norleucine  131.09462877.96WoM manuscript     
529 C5H12N2O2 ornithineL-ornithine 132.089877623.14WoM manuscript6262AHLPHDHHMVZTML-BYPYZUCNSA-NC(CC(C(=O)O)N)CN15729CHEMONTID:0000013
530 C7H7NO2 trigonellineTrigonelline 137.04767857.95WoM manuscript5570WWNNZCOKKKDOPX-UHFFFAOYSA-NC[N+]1=CC=CC(=C1)C(=O)[O-]18123 
531 C8H11NO tyraminetyramine 137.0840648.9WoM manuscript5610DZGWFCGJZKJUFP-UHFFFAOYSA-NC1=CC(=CC=C1CCN)O15760 
532 C6H11NO3 4-acetamidobutanoate4-Acetamidobutyric acid 145.07389327.91WoM manuscript18189UZTFMUBKZQVKLK-UHFFFAOYSA-NCC(=O)NCCCC(=O)O17645CHEMONTID:0000013
533 C5H11N3O2 4-guanidinobutanoate4-Guanidinobutyric acid 145.085126612.06WoM manuscript500TUHVEAJXIMEOSA-UHFFFAOYSA-NC(CC(=O)O)CN=C(N)N15728 
534 C7H15NO2 deoxycarnitineActinine 145.110278710.37WoM manuscript725JHPNVNIEXXLNTR-UHFFFAOYSA-NC[N+](C)(C)CCCC(=O)[O-]16244 
535 C5H9NO4 glutamic acidL-glutamic acid 147.053157814.13WoM manuscript33032WHUUTDBJXJRKMK-VKHMYHEASA-NC(CC(=O)O)C(C(=O)O)N16015CHEMONTID:0000013
536 C6H11NO4 alpha-aminoadipate2-Aminohexanedioic acid 161.068807814.52WoM manuscript469OYIFNHCXNCRBQI-UHFFFAOYSA-NC(CC(C(=O)O)N)CC(=O)O37024 
537 C7H15NO3 carnitineDL-Carnitine 161.105193310.18WoM manuscript288PHIQHXFUZVPYII-UHFFFAOYSA-NC[N+](C)(C)CC(CC(=O)[O-])O17126CHEMONTID:0000503
538 C6H14N2O3 5-hydroxylysine5-hydroxylysine 162.100442323.91WoM manuscript3032849YSMODUONRAFBET-UHNVWZDZSA-NC(CC(C(=O)O)N)C(CN)O18040 
539 C6H10N2O4 N-alpha-acetyl-asparagine  174.064056811.05WoM manuscript     
540 C6H9NO5 N-acetyl-aspartic acid  175.048072414.7WoM manuscript     
541 C10H13N5O3 5'-deoxyadenosine5'-deoxyadenosine 251.10183933.43WoM manuscript439182XGYIMTFOTBMPFP-KQYNXXCUSA-NCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O17319 
542 C10H13N5O3 2'-deoxyadenosine2'-deoxyadenosine 251.10183934.09WoM manuscript13730OLXZPDWKRNYJJZ-RRKCRQDMSA-NC1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O17256CHEMONTID:0002177
543 C8H16N2O3 N-alpha-acetyl-lysine  188.116092412.6WoM manuscript     
544 C9H20N2O2 trimethyllysineTrimethyllysine 188.152477919.14WoM manuscript440121MXNRLFUSFKVQSK-QMMMGPOBSA-OC[N+](C)(C)CCCCC(C(=O)O)N17311 
545 C9H17NO5 pantothenic acidpantothenic acid 219.11067268.18WoM manuscript6613GHOKWGTUZJEAQD-ZETCQYMHSA-NCC(C)(CO)C(C(=O)NCCC(=O)O)O46905 
546 C9H14N4O3 carnosineL-Carnosine 226.106590314.5WoM manuscript439224CQOVPNPJLQNMDC-ZETCQYMHSA-NC1=C(NC=N1)CC(C(=O)O)NC(=O)CCN15727CHEMONTID:0002010
547 C12H10N4O2 lumichromelumichrome 242.08037562.99WoM manuscript5326566ZJTJUVIJVLLGSP-UHFFFAOYSA-NCC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N317781 
548 C10H16N2O3S biotinbiotin 244.08816347.92WoM manuscript171548YBJHBAHKTGYVGT-ZKWXMUAHSA-NC1C2C(C(S1)CCCCC(=O)O)NC(=O)N215956 
549 C13H14N2O3 N-acetyl-tryptophanN-Acetyl-L-tryptophan 246.10044236.69WoM manuscript700653DZTHIGRZJZPRDV-LBPRGKRZSA-NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O74640CHEMONTID:0000013
550 C8H20NO6P sn-glycero-3-phosphocholineCholine Alfoscerate 257.10282412.08WoM manuscript657272SUHOQUVVVLNYQR-MRVPVSSYSA-NC[N+](C)(C)CCOP(=O)([O-])OCC(CO)O16870 
551 C10H12N4O6 xanthosinexanthosine 284.075684111.64WoM manuscript64959UBORTCNDUKBEOP-UUOKFMHZSA-NC1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O18107 
552 C11H15N5O3S 5'-methylthioadenosineMethylthioadenosine 297.08956043.15WoM manuscript439176WUUGFSXJNOTRMR-IOSLPCCCSA-NCSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O17509 
553 C9H12N3O7P cytidine 2',3'-cyclic monophosphateCytidine 2',3'-cyclic monophosphoric acid 305.041286412.18WoM manuscript91746159NMPZCCZXCOMSDQ-PDVZPSIWSA-NC1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O229246CHEMONTID:0001492
554 C10H12N5O6P 3',5'-cyclic AMPCyclic AMP 329.05251989.2WoM manuscript6076IVOMOUWHDPKRLL-KQYNXXCUSA-NC1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O17489 
555 C10H12N5O7P guanosine 3',5'-cyclic monophosphatecGMP 345.047434412.51WoM manuscript135398570ZOOGRGPOEVQQDX-UUOKFMHZSA-NC1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O16356CHEMONTID:0001491
556 C17H20N4O6 riboflavinriboflavin 376.13828445.57WoM manuscript493570AUNGANRZJHBGPY-SCRDCRAPSA-NCC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O17015 
557 C4H8O2 butanoatebutyrate 88.052429514.55WoM manuscript104775FERIUCNNQQJTOY-UHFFFAOYSA-MCCCC(=O)[O-]17968 
558 C3H7NO2 sarcosinesarcosine 89.0476784710.98WoM manuscript1088FSYKKLYZXJSNPZ-UHFFFAOYSA-NCNCC(=O)O15611 
559 C3H6O3 lactatelactate 90.031694058.3WoM manuscript91435JVTAAEKCZFNVCJ-UHFFFAOYSA-MCC(C(=O)[O-])O24996CHEMONTID:0000129
560 C4H8O3 hydroxybutyric acids (coeluting isomers: 2-hydroxybutyric acid, alpha-hydroxyisobutyric acid)  104.04734416.72WoM manuscript     
561 C3H6O4 glycerateD-Glyceric acid 106.026608710.99WoM manuscript439194RBNPOMFGQQGHHO-UWTATZPHSA-NC(C(C(=O)O)O)O32398 
562 C4H4O4 maleic acidmaleic acid 116.01095863.74WoM manuscript444266VZCYOOQTPOCHFL-UPHRSURJSA-NC(=CC(=O)O)C(=O)O18300CHEMONTID:0000346
563 C5H8O3 methyl acetoacetateMETHYL ACETOACETATE 116.047344114.32WoM manuscript7757WRQNANDWMGAFTP-UHFFFAOYSA-NCC(=O)CC(=O)OC166454 
564 C5H6O4 2-methylmaleateCitraconic acid 130.02660873.32WoM manuscript643798HNEGQIOMVPPMNR-IHWYPQMZSA-NCC(=CC(=O)O)C(=O)O17626 
565 C5H9NO3 N-acetyl-alanineN-Acetyl-DL-alanine 131.05824328.08WoM manuscript7345KTHDTJVBEPMMGL-UHFFFAOYSA-NCC(C(=O)O)NC(=O)C170067 
566 C7H7NO2 anthranilateanthranilic acid 137.04767854.94WoM manuscript227RWZYAGGXGHYGMB-UHFFFAOYSA-NC1=CC=C(C(=C1)C(=O)O)N30754CHEMONTID:0000176
567 C7H6O3 salicylatesalicylate 138.03169412.93WoM manuscript54675850YGSDEFSMJLZEOE-UHFFFAOYSA-MC1=CC=C(C(=C1)C(=O)O)[O-]30762 
568 C7H6O3 3-hydroxybenzoate3-Hydroxybenzoate 138.03169418.2WoM manuscript54675842IJFXRHURBJZNAO-UHFFFAOYSA-MC1=CC(=CC(=C1)[O-])C(=O)O16193 
569 C6H5NO3 6-hydroxynicotinate6-Hydroxynicotinic acid 139.02694310.54WoM manuscript72924BLHCMGRVFXRYRN-UHFFFAOYSA-NC1=CC(=O)NC=C1C(=O)O16168CHEMONTID:0001322
570 C5H6O5 alpha-ketoglutaric acid2-ketoglutaric acid 146.021523315.62WoM manuscript51KPGXRSRHYNQIFN-UHFFFAOYSA-NC(CC(=O)O)C(=O)C(=O)O30915 
571 C5H9NO4 N-acetyl-serineN-Acetyl-L-serine 147.053157810.27WoM manuscript65249JJIHLJJYMXLCOY-BYPYZUCNSA-NCC(=O)NC(CO)C(=O)O45441 
572 C5H10O3S 2-hydroxy-4-(methylthio)butyric acid2-Hydroxy-4-(methylthio)butyric acid 150.03506524.91WoM manuscript11427ONFOSYPQQXJWGS-UHFFFAOYSA-NCSCCC(C(=O)O)O137228CHEMONTID:0000262
573 C8H8O3 4-hydroxyphenylacetate4-hydroxyphenylacetic acid 152.04734418.17WoM manuscript127XQXPVVBIMDBYFF-UHFFFAOYSA-NC1=CC(=CC=C1CC(=O)O)O18101 
574 C5H12O5 coeluting isomers (arabitol, ribitol, xilitol)  152.06847358.55WoM manuscript     
575 C7H6O4 2,3-dihydroxybenzoate2,3-dihydroxybenzoate 154.02660876.46WoM manuscript54675818GLDQAMYCGOIJDV-UHFFFAOYSA-MC1=CC(=C(C(=C1)O)[O-])C(=O)O36654 
576 C5H4N2O4 orotateorotate 156.01710669.47WoM manuscript1492348PXQPEWDEAKTCGB-UHFFFAOYSA-MC1=C(NC(=O)NC1=O)C(=O)[O-]30839CHEMONTID:0000075
577 C6H10O5 3-hydroxy-3-methylglutarateMEGLUTOL 162.052823413.52WoM manuscript1662NPOAOTPXWNWTSH-UHFFFAOYSA-NCC(CC(=O)O)(CC(=O)O)O16831 
578 C5H4N4O3 urateuric acid 168.0283412.07WoM manuscript1175LEHOTFFKMJEONL-UHFFFAOYSA-NC12=C(NC(=O)N1)NC(=O)NC2=O17775CHEMONTID:0000245
579 C8H8O4 homogentisateHomogentisic acid 168.04225878.06WoM manuscript780IGMNYECMUMZDDF-UHFFFAOYSA-NC1=CC(=C(C=C1O)CC(=O)O)O44747 
580 C8H15NO3 N-acetyl-leucineN-Acetyl-L-leucine 173.10519334.79WoM manuscript70912WXNXCEHXYPACJF-ZETCQYMHSA-NCC(C)CC(C(=O)O)NC(=O)C17786 
581 C6H6O6 trans-aconitatetrans-Aconitic acid 174.016437916.39WoM manuscript444212GTZCVFVGUGFEME-HNQUOIGGSA-NC(C(=CC(=O)O)C(=O)O)C(=O)O32806CHEMONTID:0001986
582 C6H11NO3S formyl-methionyl peptide  177.04596426.32WoM manuscript     
583 C10H7NO3 4-hydroxy-2-quinolinecarboxylic acidkynurenic acid 189.04259316.21WoM manuscript3845HCZHHEIFKROPDY-UHFFFAOYSA-NC1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O18344 
584 C7H11NO5 N-acetyl-glutamic acidN-Acetyl-L-glutamic acid 189.063722514.65WoM manuscript70914RFMMMVDNIPUKGG-YFKPBYRVSA-NCC(=O)NC(CCC(=O)O)C(=O)O17533 
585 C12H22O11 trehalosetrehalose 342.116211513.61WoM manuscript7427HDTRYLNUVZCQOY-LIZSDCNHSA-NC(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O16551CHEMONTID:0000011
586 C14H28O2 myristic acidTetradecanoic acid 228.20893011.63WoM manuscript11005TUNFSRHWOTWDNC-UHFFFAOYSA-NCCCCCCCCCCCCCC(=O)O28875 
587 C6H12O6 myo-inositolinositol 180.063388112.53WoM manuscript892CDAISMWEOUEBRE-UHFFFAOYSA-NC1(C(C(C(C(C1O)O)O)O)O)O17268 
588 C9H14N3O8P cytidine 5?-monophosphate  323.05185115.26WoM manuscript     
589 C9H13N2O9P uridine-5'-monophosphateUridine 5'-monophosphate 324.035866614.21WoM manuscript6030DJJCXFVJDGTHFX-XVFCMESISA-NC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O16695CHEMONTID:0002147
590 C4H9NO2 2-aminoisobutyric acid2-Aminoisobutyric acid 0.00.0NA6119FUOOLUPWFVMBKG-UHFFFAOYSA-NCC(C)(C(=O)O)N27971 
591 C10H13N5O4 2'-deoxyguanosine2'-deoxyguanosine 0.00.0NA135398592YKBGVTZYEHREMT-KVQBGUIXSA-NC1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O17172CHEMONTID:0002177
592 C7H8O5 3-dehydroshikimate2922-42-1 0.00.0NA439774SLWWJZMPHJJOPH-PHDIDXHHSA-NC1C(C(C(=O)C=C1C(=O)O)O)O30918 
593 C8H7O3- 4-methoxybenzoate4-Methoxybenzoate 0.00.0NA3783514ZEYHEAKUIGZSGI-UHFFFAOYSA-MCOC1=CC=C(C=C1)C(=O)[O-]16639 
594 C5H11NO2 5-aminovaleric acid5-Aminovaleric acid 0.00.0NA138JJMDCOVWQOJGCB-UHFFFAOYSA-NC(CCN)CC(=O)O15887CHEMONTID:0000013
595 C15H20O4 abscisic acid14375-45-2 0.00.0NA5375199JLIDBLDQVAYHNE-LXGGSRJLSA-NCC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C22152 
596 C6H10O4 adipic acidadipic acid 0.00.0NA196WNLRTRBMVRJNCN-UHFFFAOYSA-NC(CCC(=O)O)CC(=O)O30832 
597 C7H13NO3 betonicineBetonicine 0.00.0NA164642MUNWAHDYFVYIKH-RITPCOANSA-NC[N+]1(CC(CC1C(=O)[O-])O)C85533 
598 C9H8O4 caffeic acidcaffeic acid 0.00.0NA689043QAIPRVGONGVQAS-DUXPYHPUSA-NC1=CC(=C(C=C1C=CC(=O)O)O)O36281CHEMONTID:0001391
599 C5H14NO+ cholinecholine 0.00.0NA305OEYIOHPDSNJKLS-UHFFFAOYSA-NC[N+](C)(C)CCO15354 
600 C5H13NO4S choline-o-sulfatecholine sulfate 0.00.0NA485WXCQAWGXWVRCGP-UHFFFAOYSA-NC[N+](C)(C)CCOS(=O)(=O)[O-]16822 
601 C9H8O2 cinnamic acidCINNAMIC ACID 0.00.0NA444539WBYWAXJHAXSJNI-VOTSOKGWSA-NC1=CC=C(C=C1)C=CC(=O)O27386CHEMONTID:0002504
602 C6H6O6 cis-aconitic acidcis-Aconitic acid 0.00.0NA643757GTZCVFVGUGFEME-IWQZZHSRSA-NC(C(=CC(=O)O)C(=O)O)C(=O)O32805 
603 C6H14O6 D-mannitolD-mannitol 0.00.0NA6251FBPFZTCFMRRESA-KVTDHHQDSA-NC(C(C(C(C(CO)O)O)O)O)O16899 
604 NA deoxy_sugar(rhamnose)  0.00.0NA0NANA0 
605 NA dihexose(maltose)  0.00.0NA0NANA0 
606 NA dihexose@13.9  0.00.0NA0NANA0 
607 C10H10O4 ferulic acidferulic acid 0.00.0NA445858KSEBMYQBYZTDHS-HWKANZROSA-NCOC1=C(C=CC(=C1)C=CC(=O)O)O193350CHEMONTID:0001391
608 NA hexose(fructose)  0.00.0NA0NANA0 
609 C4H4O4 fumaric acidfumaric acid 0.00.0NA444972VZCYOOQTPOCHFL-OWOJBTEDSA-NC(=CC(=O)O)C(=O)O18012 
610 C4H9NO2 gamma-amino-n-butyric acid4-aminobutyric acid 0.00.0NA119BTCSSZJGUNDROE-UHFFFAOYSA-NC(CC(=O)O)CN16865CHEMONTID:0000013
611 C5H8O4 glutaric acidGLUTARIC ACID 0.00.0NA743JFCQEDHGNNZCLN-UHFFFAOYSA-NC(CC(=O)O)CC(=O)O17859 
612 C2H4O3 glycolic acidglycolic acid 0.00.0NA757AEMRFAOFKBGASW-UHFFFAOYSA-NC(C(=O)O)O17497 
613 NA hexose(glucose)  0.00.0NA0NANA0 
614 NA hexose@11  0.00.0NA0NANA0 
615 NA hexose@11.2  0.00.0NA0NANA0 
616 NA hexose@11.9  0.00.0NA0NANA0 
617 NA hexose@12.4  0.00.0NA0NANA0 
618 NA hexose@12.8  0.00.0NA0NANA0 
619 C10H8NO2- indole-3-acetateindole-3-acetate 0.00.0NA801SEOVTRFCIGRIMH-UHFFFAOYSA-MC1=CC=C2C(=C1)C(=CN2)CC(=O)[O-]30854CHEMONTID:0001290
620 C12H18O3 jasmonic acidJasmonic acid 0.00.0NA5281166ZNJFBWYDHIGLCU-HWKXXFMVSA-NCCC=CCC1C(CCC1=O)CC(=O)O18292CHEMONTID:0000504
621 C3H7NO2 alpha-alanineL-alanine 0.00.0NA5950QNAYBMKLOCPYGJ-REOHCLBHSA-NCC(C(=O)O)N16977 
622 C6H14N4O2 L-arginineL-arginine 0.00.0NA6322ODKSFYDXXFIFQN-BYPYZUCNSA-NC(CC(C(=O)O)N)CN=C(N)N16467CHEMONTID:0000013
623 C4H8N2O3 L-asparagineL-asparagine 0.00.0NA6267DCXYFEDJOCDNAF-REOHCLBHSA-NC(C(C(=O)O)N)C(=O)N17196 
624 C4H7NO4 L-aspartateL-aspartic acid 0.00.0NA5960CKLJMWTZIZZHCS-REOHCLBHSA-NC(C(C(=O)O)N)C(=O)O17053CHEMONTID:0000013
625 C7H15NO3 L-carnitineL-carnitine 0.00.0NA10917PHIQHXFUZVPYII-ZCFIWIBFSA-NC[N+](C)(C)CC(CC(=O)[O-])O16347 
626 C6H13N3O3 L-citrullineL-citrulline 0.00.0NA9750RHGKLRLOHDJJDR-BYPYZUCNSA-NC(CC(C(=O)O)N)CNC(=O)N16349 
627 C5H9NO4 L-glutamateL-glutamic acid 0.00.0NA33032WHUUTDBJXJRKMK-VKHMYHEASA-NC(CC(=O)O)C(C(=O)O)N16015CHEMONTID:0000013
628 C4H9NO3 L-homoserineL-homoserine 0.00.0NA12647UKAUYVFTDYCKQA-VKHMYHEASA-NC(CO)C(C(=O)O)N15699 
629 C5H9NO3 L-hydroxyprolineL-Hydroxyproline 0.00.0NA5810PMMYEEVYMWASQN-DMTCNVIQSA-NC1C(CNC1C(=O)O)O18095 
630 C6H13NO2 L-isoleucinel-isoleucine 0.00.0NA6306AGPKZVBTJJNPAG-WHFBIAKZSA-NCCC(C)C(C(=O)O)N17191CHEMONTID:0000013
631 C6H13NO2 L-leucineL-leucine 0.00.0NA6106ROHFNLRQFUQHCH-YFKPBYRVSA-NCC(C)CC(C(=O)O)N15603 
632 C6H14N2O2 L-lysineL-lysine 0.00.0NA5962KDXKERNSBIXSRK-YFKPBYRVSA-NC(CCN)CC(C(=O)O)N18019 
633 C5H11NO2S L-methionineL-methionine 0.00.0NA6137FFEARJCKVFRZRR-BYPYZUCNSA-NCSCCC(C(=O)O)N16643CHEMONTID:0000013
634 C5H12N2O2 L-ornithineL-ornithine 0.00.0NA6262AHLPHDHHMVZTML-BYPYZUCNSA-NC(CC(C(=O)O)N)CN15729 
635 C9H11NO2 L-phenylalanineL-phenylalanine 0.00.0NA6140COLNVLDHVKWLRT-QMMMGPOBSA-NC1=CC=C(C=C1)CC(C(=O)O)N17295 
636 C5H9NO2 L-prolineL-proline 0.00.0NA145742ONIBWKKTOPOVIA-BYPYZUCNSA-NC1CC(NC1)C(=O)O17203CHEMONTID:0000013
637 C5H7NO3 L-pyroglutamic acidL-Pyroglutamic acid 0.00.0NA7405ODHCTXKNWHHXJC-VKHMYHEASA-NC1CC(=O)NC1C(=O)O18183 
638 C7H12O6 L-quinic acidquinic acid 0.00.0NA6508AAWZDTNXLSGCEK-LNVDRNJUSA-NC1C(C(C(CC1(C(=O)O)O)O)O)O17521 
639 C3H7NO3 L-serineL-serine 0.00.0NA5951MTCFGRXMJLQNBG-REOHCLBHSA-NC(C(C(=O)O)N)O17115CHEMONTID:0000013
640 C4H8O5 L-threonic acidL-threonic acid 0.00.0NA5460407JPIJQSOTBSSVTP-STHAYSLISA-NC(C(C(C(=O)O)O)O)O15908 
641 C4H9NO3 L-threonineL-threonine 0.00.0NA6288AYFVYJQAPQTCCC-GBXIJSLDSA-NCC(C(C(=O)O)N)O16857 
642 C11H12N2O2 L-tryptophanL-tryptophan 0.00.0NA6305QIVBCDIJIAJPQS-VIFPVBQESA-NC1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N16828CHEMONTID:0001290
643 C9H11NO3 L-tyrosineL-tyrosine 0.00.0NA6057OUYCCCASQSFEME-QMMMGPOBSA-NC1=CC(=CC=C1CC(C(=O)O)N)O17895 
644 C5H11NO2 L-valineL-valine 0.00.0NA6287KZSNJWFQEVHDMF-BYPYZUCNSA-NCC(C)C(C(=O)O)N16414 
645 C3H6O3 lactic acidlactic acid 0.00.0NA612JVTAAEKCZFNVCJ-UHFFFAOYSA-NCC(C(=O)O)O78320CHEMONTID:0001359
646 C18H32O2 linoleic acidlinoleic acid 0.00.0NA5280450OYHQOLUKZRVURQ-HZJYTTRNSA-NCCCCCC=CCC=CCCCCCCCC(=O)O17351 
647 C3H4O4 malonic acidmalonic acid 0.00.0NA867OFOBLEOULBTSOW-UHFFFAOYSA-NC(C(=O)O)C(=O)O30794 
648 C8H15NO6 N-acetyl-D-glucosamineN-acetyl-D-glucosamine 0.00.0NA439174OVRNDRQMDRJTHS-RTRLPJTCSA-NCC(=O)NC1C(C(C(OC1O)CO)O)O506227CHEMONTID:0000011
649 C6H5NO2 nicotinic acidnicotinic acid 0.00.0NA938PVNIIMVLHYAWGP-UHFFFAOYSA-NC1=CC(=CN=C1)C(=O)O15940 
650 C18H34O2 oleic acidoleic acid 0.00.0NA445639ZQPPMHVWECSIRJ-KTKRTIGZSA-NCCCCCCCCC=CCCCCCCCC(=O)O16196CHEMONTID:0000262
651 C16H32O2 palmitic acidpalmitic acid 0.00.0NA985IPCSVZSSVZVIGE-UHFFFAOYSA-NCCCCCCCCCCCCCCCC(=O)O15756 
652 C16H30O2 palmitoleic acidpalmitoleic acid 0.00.0NA445638SECPZKHBENQXJG-FPLPWBNLSA-NCCCCCCC=CCCCCCCCC(=O)O28716 
653 NA pentose(arabinose)  0.00.0NA0NANA0 
654 NA pentose(xylose)  0.00.0NA0NANA0 
655 NA pentose@10  0.00.0NA0NANA0 
656 NA pentose@11.2  0.00.0NA0NANA0 
657 NA pentose@11.6  0.00.0NA0NANA0 
658 NA pentose@12  0.00.0NA0NANA0 
659 C18H32O16 raffinoseRAFFINOSE 0.00.0NA439242MUPFEKGTMRGPLJ-ZQSKZDJDSA-NC(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O16634CHEMONTID:0000011
660 NA pentose(D-ribose)  0.00.0NA0NANA0 
661 C7H6O3 salicylic acidsalicylic acid 0.00.0NA338YGSDEFSMJLZEOE-UHFFFAOYSA-NC1=CC=C(C(=C1)C(=O)O)O16914 
662 C7H10O5 shikimic acidshikimic acid 0.00.0NA8742JXOHGGNKMLTUBP-HSUXUTPPSA-NC1C(C(C(C=C1C(=O)O)O)O)O16119CHEMONTID:0000129
663 C7H13NO2 stachydrinestachydrine 0.00.0NA115244CMUNUTVVOOHQPW-LURJTMIESA-NC[N+]1(CCCC1C(=O)[O-])C35280 
664 NA steaic acid  0.00.0NA0NANA0 
665 C4H6O4 succinic acidsuccinic acid 0.00.0NA1110KDYFGRWQOYBRFD-UHFFFAOYSA-NC(CC(=O)O)C(=O)O15741CHEMONTID:0000346
666 NA dihexose(sucrose)  0.00.0NA0NANA0 
667 NA sugar_alcohol_C6H14O6@10.1  0.00.0NA0NANA0 
668 NA sugar_alcohol(inositol)  0.00.0NA0NANA0 
669 NA trihexose@13.1  0.00.0NA0NANA0 
670 C8H8O4 vanillic acidVanillic acid 0.00.0NA8468WKOLLVMJNQIZCI-UHFFFAOYSA-NCOC1=C(C=CC(=C1)C(=O)O)O30816 
671 C8H8O3 vanillinvanillin 0.00.0NA1183MWOOGOJBHIARFG-UHFFFAOYSA-NCOC1=C(C=CC(=C1)C=O)O18346CHEMONTID:0000190
672 C10H14N2O6 5-methyluridine5-Methyluridine 258.08522.28MandM445408DWRXFEITVBNRMK-JXOAFFINSA-NCC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O45996 
673 C4H7NO4 aspartic acidL-aspartic acid 133.037516.04MandM5960CKLJMWTZIZZHCS-REOHCLBHSA-NC(C(C(=O)O)N)C(=O)O17053 
674 C6H8O7 citric acidcitric acid 192.02717.06MandM311ODBLHEXUDAPZAU-UHFFFAOYSA-NC(C(=O)O)C(CC(=O)O)(C(=O)O)O30769CHEMONTID:0001986
675 C6H10N2O2 ectoineectoine 142.074212.06MandM126041WQXNXVUDBPYKBA-YFKPBYRVSA-NCC1=NCCC(N1)C(=O)O27592 
676 C4H6O5 malic acidmalic acid 134.021514.4MandM525BJEPYKJPYRNKOW-UWTATZPHSA-NC(C(C(=O)O)O)C(=O)O6650 
677 C6H14O6 mannitolD-mannitol 182.0799.03MandM6251FBPFZTCFMRRESA-KVTDHHQDSA-NC(C(C(C(C(CO)O)O)O)O)O16899CHEMONTID:0000011
678 C8H15NO6 N-acetyl-glucosamineN-acetyl-D-glucosamine 221.08996.68MandM439174OVRNDRQMDRJTHS-RTRLPJTCSA-NCC(=O)NC1C(C(C(OC1O)CO)O)O506227 
679 C7H12N2O4 n-acetylglutamineN-Acetyl-L-glutamine 188.079712.7MandM182230KSMRODHGGIIXDV-UHFFFAOYSA-NCC(=O)NC(CCC(=O)N)C(=O)O21553 
680 C8H16N2O3 n-acetyllysine1946-82-3 188.116113.47MandM92907DTERQYGMUDWYAZ-ZETCQYMHSA-NCC(=O)NC(CCCCN)C(=O)O35704 
681 C11H19NO8 n-acetylmuramic acidN-acetylmuramic acid 293.111112.63MandM5462244MNLRQHMNZILYPY-MKFCKLDKSA-NCC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C21615CHEMONTID:0000011
682 C3H4O3 pyruvic acidPyruvic acid 88.0165.47MandM1060LCTONWCANYUPML-UHFFFAOYSA-NCC(=O)C(=O)O32816 
683 C7H19N3 spermidinespermidine 145.15798.31MandM1102ATHGHQPFGPMSJY-UHFFFAOYSA-NC(CCNCCCN)CN16610 
684 C12H22O11 sucrosesucrose 342.116213.18MandM5988CZMRCDWAGMRECN-UGDNZRGBSA-NC(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O17992CHEMONTID:0000011
685 C5H10O5 xyloseD-xylose 150.05283.83MandM135191PYMYPHUHKUWMLA-VPENINKCSA-NC1C(C(C(C(O1)O)O)O)O53455 
688 C4H9NO2 gamma-Aminobutyric acid4-aminobutyric acid 103.063314.24MandM119BTCSSZJGUNDROE-UHFFFAOYSA-NC(CC(=O)O)CN16865