MassBank Record: RP007402



 Glycohyocholic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP007402
RECORD_TITLE: Glycohyocholic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 74

CH$NAME: Glycohyocholic acid CH$NAME: AM022340 CH$NAME: 2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C26H43NO6 CH$EXACT_MASS: 465.3090 CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C CH$IUPAC: InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31) CH$LINK: CAS 32747-08-3 CH$LINK: PUBCHEM CID:13955647 CH$LINK: INCHIKEY ZQYUKJFJPJDMMR-UHFFFAOYSA-N
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.069 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 466.3164 MS$FOCUSED_ION: PRECURSOR_M/Z 466.3163 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-001i-0001900000-5ddb8270572a97b359ca PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 76.0386 22596 97 85.0641 1072 4 147.1179 276 1 158.0821 742 3 159.1172 752 3 162.1339 252 1 173.1319 410 1 175.1477 546 2 185.1323 422 1 191.1427 284 1 199.1492 348 1 209.132 374 1 213.1636 290 1 223.148 248 1 225.1658 248 1 227.143 316 1 229.1602 242 1 238.1439 370 1 239.181 234 1 241.1566 284 1 250.1441 404 1 264.1582 398 1 266.1773 278 1 295.2438 382 1 302.1782 258 1 304.1909 354 1 309.2564 670 2 319.2417 5426 23 320.2458 906 3 327.268 294 1 332.2224 294 1 337.2528 26468 113 338.256 5082 21 339.2587 402 1 355.2632 16542 71 356.267 2804 12 357.268 328 1 373.2735 1662 7 374.276 400 1 394.2717 476 2 400.2842 2030 8 401.2873 504 2 402.298 560 2 412.2848 78704 338 413.2883 22822 98 414.2916 2074 8 430.2954 232254 999 431.2989 85906 369 432.3024 10110 43 433.3051 482 2 448.3059 49306 212 449.3095 14220 61 450.3122 1736 7 466.3168 8804 37 468.3224 250 1 //