ACCESSION: MSBNK-BGC_Munich-RP007302
RECORD_TITLE: Glycolithocholic 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 73

CH$NAME: Glycolithocholic acid
CH$NAME: AC1N3NBH
CH$NAME: 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₃NO₄
CH$EXACT_MASS: 433.3192
CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
CH$IUPAC: InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)
CH$LINK: CAS 474-74-8
CH$LINK: PUBCHEM CID:4067466
CH$LINK: INCHIKEY XBSQTYHEGZTYJE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3282711
CH$LINK: COMPTOX DTXSID40398978

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$CHROMATOGRAPHY: RETENTION_TIME 5.455 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.075
MS$FOCUSED_ION: PRECURSOR_M/Z 434.3265
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$SPLASH: splash10-014i-1002900000-4611745643730c9dd4e9
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  76.0388 51080 199
  81.0694 782 3
  85.0648 2098 8
  95.0858 562 2
  135.1173 382 1
  149.1325 498 1
  151.1118 286 1
  158.0808 618 2
  159.1163 376 1
  163.1479 514 2
  172.0952 338 1
  175.1456 274 1
  177.1265 784 3
  177.1643 402 1
  187.1475 558 2
  189.1628 478 1
  191.1437 344 1
  201.162 276 1
  203.1791 402 1
  205.158 286 1
  212.1274 446 1
  213.164 780 3
  215.1791 536 2
  217.1952 600 2
  219.174 300 1
  226.1439 1630 6
  227.1793 740 2
  229.1934 536 2
  231.1744 264 1
  231.2123 260 1
  238.1431 372 1
  240.1588 1244 4
  241.1632 288 1
  241.1943 414 1
  252.1591 2222 8
  254.1742 812 3
  266.1759 916 3
  268.1882 674 2
  280.1908 1132 4
  294.2059 936 3
  306.2069 872 3
  308.22 502 1
  320.2223 1098 4
  321.2226 276 1
  323.2731 28416 111
  324.2767 6424 25
  325.2789 516 2
  334.236 1042 4
  341.2835 50742 198
  342.287 11592 45
  360.2535 338 1
  398.3081 724 2
  399.3079 292 1
  416.3158 255408 999
  417.3194 101410 396
  418.3221 12332 48
  419.3254 496 1
  434.3278 1038 4
//