ACCESSION: MSBNK-BGC_Munich-RP008202
RECORD_TITLE: Glycohyodeoxycholic 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 82

CH$NAME: Glycohyodeoxycholic acid
CH$NAME: SCHEMBL1654508
CH$NAME: 2-[4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₃NO₅
CH$EXACT_MASS: 449.3141
CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)
CH$LINK: CAS 13042-33-6
CH$LINK: PUBCHEM CID:13955650
CH$LINK: INCHIKEY SPOIYSFQOFYOFZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10444428
CH$LINK: COMPTOX DTXSID60875554

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$CHROMATOGRAPHY: RETENTION_TIME 4.231 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 450.3212
MS$FOCUSED_ION: PRECURSOR_M/Z 450.3214
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$SPLASH: splash10-03di-0001900000-4dbe590b2eab1b15334f
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  147.1172 596 2
  149.133 516 2
  158.0811 1484 5
  159.1165 270 1
  161.1321 2216 8
  162.1326 256 1
  163.1478 448 1
  175.148 1572 6
  177.1265 364 1
  185.1342 460 1
  187.1488 442 1
  189.1646 898 3
  199.1485 310 1
  201.1635 2274 9
  202.1674 324 1
  203.1425 386 1
  203.1799 772 3
  211.1469 442 1
  215.1785 1530 6
  217.1571 308 1
  224.1271 320 1
  226.1436 1270 5
  229.158 662 2
  229.1937 794 3
  236.1306 264 1
  238.1429 1416 5
  239.1466 324 1
  240.1587 314 1
  243.2104 920 3
  250.1442 594 2
  252.1593 1516 6
  257.1916 250 1
  264.1589 838 3
  266.1757 730 2
  267.1817 262 1
  278.1749 1652 6
  279.1779 346 1
  280.1902 616 2
  292.1897 764 3
  297.2557 294 1
  304.1912 832 3
  318.2062 560 2
  319.2098 268 1
  321.2577 5598 22
  322.2617 1530 6
  332.2231 1384 5
  333.2247 322 1
  334.2379 1972 7
  335.2427 338 1
  339.2682 26358 106
  340.2717 4584 18
  348.2511 276 1
  357.2782 1114 4
  372.2555 258 1
  396.2889 580 2
  397.2909 388 1
  414.3003 248278 999
  415.3035 76298 307
  416.306 7452 29
  417.308 770 3
  432.3106 38586 155
  433.3139 10740 43
  434.3158 714 2
  450.3206 314 1
//