ACCESSION: MSBNK-BGC_Munich-RP007201
RECORD_TITLE: Isolithocholic acid; LC-ESI-QTOF; MS2; CE: 10; 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 72

CH$NAME: Isolithocholic acid
CH$NAME: (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.2977
CH$SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](O)CC[C@]12C
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: CAS 1534-35-6
CH$LINK: CHEBI 81253
CH$LINK: KEGG C17658
CH$LINK: LIPIDMAPS LMST04010004
CH$LINK: PUBCHEM CID:164853
CH$LINK: INCHIKEY SMEROWZSTRWXGI-WFVDQZAMSA-N
CH$LINK: CHEMSPIDER 144522

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.809 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 377.305
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$SPLASH: splash10-0a4i-0129000000-688889e2ea2250672f99
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  149.1314 46 53
  163.1476 62 71
  173.133 66 76
  176.2006 68 78
  180.0223 36 41
  183.1385 40 46
  195.1369 38 44
  218.2016 50 57
  221.1636 36 41
  227.1769 46 53
  229.061 88 101
  235.165 50 57
  237.1858 40 46
  245.2226 56 64
  254.0817 40 46
  261.1828 50 57
  263.2014 52 60
  277.218 60 69
  318.3133 54 62
  323.2721 176 203
  341.2837 296 343
  353.2936 50 57
  355.2602 88 101
  357.2745 50 57
  357.2863 44 50
  359.2945 862 999
  360.2992 296 343
  375.2799 64 74
  376.2939 40 46
//