ACCESSION: MSBNK-BGC_Munich-RP005402
RECORD_TITLE: Glycodeoxycholic 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 54

CH$NAME: Glycodeoxycholic acid
CH$NAME: 2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]amino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₃NO₅
CH$EXACT_MASS: 449.3141
CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
CH$LINK: CAS 360-65-6
CH$LINK: PUBCHEM CID:18602029
CH$LINK: INCHIKEY WVULKSPCQVQLCU-XMPMLJJQSA-N
CH$LINK: CHEMSPIDER 18525200

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$CHROMATOGRAPHY: RETENTION_TIME 4.819 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 450.3211
MS$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$SPLASH: splash10-03di-0000900000-c88cb5f17ad23453d2a7
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  81.0692 434 1
  85.0643 506 1
  107.0851 852 2
  121.1019 490 1
  135.1168 1156 3
  147.1167 596 1
  158.0809 1414 3
  161.1325 796 2
  172.0979 504 1
  175.1475 830 2
  189.1624 534 1
  201.1634 748 1
  203.179 568 1
  211.1471 910 2
  212.1278 432 1
  215.1789 3266 8
  216.1829 424 1
  224.1272 450 1
  225.1644 500 1
  229.1576 1146 3
  229.1949 1026 2
  238.1426 592 1
  241.1952 562 1
  243.2103 826 2
  250.1427 454 1
  252.1598 1186 3
  257.1882 520 1
  264.1606 444 1
  266.1754 772 2
  278.1745 2238 5
  279.176 458 1
  280.191 1232 3
  292.1915 914 2
  304.1913 2774 7
  305.1929 394 1
  306.2068 1024 2
  318.2069 1058 2
  320.2238 586 1
  321.2578 10482 27
  322.2601 1748 4
  332.223 1640 4
  339.2683 35640 93
  340.2717 7484 19
  341.2745 760 1
  357.2778 516 1
  396.2912 1018 2
  414.3002 381432 999
  415.3039 139006 364
  416.3071 18724 49
  417.3088 626 1
  432.3107 37672 98
  433.3144 12336 32
  434.3174 1324 3
  450.3223 4278 11
//