ACCESSION: MSBNK-Antwerp_Univ-METOX_N105726_9C9C
RECORD_TITLE: Lithocholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1057

CH$NAME: Lithocholic acid
CH$NAME: 3a-Hydroxycholanoic acid
CH$NAME: (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.2977
CH$SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C
CH$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$LINK: CHEBI 180957
CH$LINK: PUBCHEM CID:11740284
CH$LINK: INCHIKEY SMEROWZSTRWXGI-YPLGJCPNSA-N
CH$LINK: CHEMSPIDER 9914991

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1670
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 375.2907
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2905
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53846
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-004i-0009000000-0479b5a191abb9478cc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0697 C9H11O3- 1 167.0714 -10.19
  177.0904 C11H13O2- 1 177.0921 -9.38
  211.0728 C14H11O2- 1 211.0765 -17.29
  220.1453 C14H20O2- 1 220.1469 -6.98
  221.1532 C14H21O2- 1 221.1547 -6.9
  232.1131 C14H16O3- 1 232.1105 11.25
  357.2772 C24H37O2- 1 357.2799 -7.49
  375.29 C24H39O3- 1 375.2905 -1.14
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  167.0697 191.5 23
  177.0904 56.8 7
  211.0728 142.2 17
  220.1453 154.9 19
  221.1532 242.2 30
  232.1131 31 3
  357.2772 62.7 7
  375.29 7983.3 999
//