ACCESSION: MSBNK-BGC_Munich-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
//