Table 1. Possible Metabolites (Higher Priority List).
| Compound | KEGG ID | Mass (amu) | Class Group |
|---|---|---|---|
| 11-Deoxytetrodotoxin | C20026 | 302.11 | A1 |
| Kasugamycin | C17968 | 378.16 | A1 |
| *Inosine | C00294 | 267.07 | A1 |
| N-Methyl-(R,S)-tetrahydrobenzylisoquinoline | C05314 | 238.15 | A2 |
| Amantadine hydrochloride | C07939 | 186.11 | A2 |
| Glycinoeclepin A | C08765 | 433.25 | A2 |
| Dikegulac | C18825 | 275.11 | A2 |
| Longifolonine | C09569 | 296.10 | A2 |
| Silafluofen | C18412 | 407.19 | A2 |
| Mitoxantrone | C11195 | 445.20 | A2 |
| Naltrindole | C18128 | 415.19 | A2 |
| 4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate | C15112 | 381.22 | A2 |
| Lycomarasmine B | C08496 | 276.09 | A2 |
| SR95531 | C13796 | 288.13 | A2 |
| 9alpha-Fluoro-16alpha-hydroxyhydrocortisone | C14638 | 397.19 | A2 |
| *L-Homocysteine | C00155 | 136.04 | A2 |
| *Tyramine | C00483 | 138.09 | A2 |
| *Estriol | C05141 | 287.17 | A2 |
| (2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone | C15049 | 295.13 | A4 |
| Agaritine | C01550 | 266.12 | A4 |
| GA | C11484 | 298.15 | A4 |
| Metconazole | C18476 | 320.15 | A4 |
| 1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol | C11560 | 320.17 | A4 |
| L-alpha-Acetyl-N,N-dinormethadol; dinor-LAAM | C16662 | 326.20 | A5 |
| Hypoglycin B | C08280 | 271.12 | A5 |
| Dihydrozeatin riboside | C16447 | 352.17 | A5 |
| *5-Hydroxy-L-tryptophan | C00643 | 221.09 | A5 |
| *N-Acetylmethionine | C02712 | 192.07 | A5 |
| SN-38 carboxylate form | C11366 | 410.14 | Max2 |
| Fenpiclonil | C14268 | 234.99 | Max4 |
| Difenpiramide | C17720 | 289.13 | Max4 |
| Anthopleurine | C16994 | 176.10 | Min1 |
| N-Acetyl-beta-D-glucosaminylamine | C01239 | 219.11 | Min2 |
| Phenylacetylglycine dimethylamide; Ralgin | C12958 | 221.12 | Min2 |
| *L-Alanine | C00041 | 88.04 | Min2 |
| Clomipramine | C06918 | 315.15 | Min3 |
| 3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester | C15173 | 425.24 | Min3 |
| Propachlor | C18759 | 210.08 | Min4 |
| Amantadine hydrochloride | C07939 | 186.11 | Min4 |
| dl-Methylephedrine hydrochloride | C13639 | 214.11 | Min4 |
| Streptidine | C00837 | 263.14 | Min4 |
| Penthiopyrad | C18482 | 358.13 | Min4 |
| Benalfocin; SK&F 86466 | C10970 | 194.08 | Min4 |
| *L-Phenylalanine | C00079 | 166.07 | Min4 |
| *Urocanate; Urocanic acid | C00785 | 139.05 | Min4 |
High confidence metabolites that showed significant temporal trends (Fig. 2). Mass features were annotated using the KEGG72 API, with mass tolerance 10ppm. Additional masses of interest were compared against mass spectrometry standards for identification. Masses with unique KEGG IDs or identified through the use of standards were classified as high priority and were used for pathway and network analysis through QIAGEN’s Ingenuity® Pathway Analysis (IPA®, QIAGEN Redwood City, www.qiagen.com/ingenuity). See also Supplementrary Fig. S2 for analysis framework details and Supplementary Table S3 for full classification data.
*were identified by use of standards using LC-MS.