ACCESSION: MSBNK-BGC_Munich-RP007202
RECORD_TITLE: Isolithocholic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.809 min
AC$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$SPLASH: splash10-00dl-0249000000-f9b4d202db5c6fc43475
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  79.0547 64 456
  108.0533 74 528
  161.129 56 399
  163.1471 62 442
  181.0885 38 271
  215.178 54 385
  219.1718 42 299
  223.1687 38 271
  228.1812 46 328
  245.2234 60 428
  246.139 46 328
  257.1889 48 342
  263.2012 50 356
  277.2175 40 285
  289.2138 54 385
  303.2329 74 528
  323.2741 140 999
  324.2769 104 742
  339.271 50 356
  341.2868 138 984
  343.2621 68 485
  357.2792 72 513
  359.2942 46 328
  361.2755 62 442
  373.2122 88 627
  373.2837 52 371
  375.2085 38 271
//