ACCESSION: MSBNK-Antwerp_Univ-METOX_N105727_B8BB
RECORD_TITLE: Lithocholic acid; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 93-1647
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1913
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2905
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 352732
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$SPLASH: splash10-004i-0009000000-e433255e6f81ccbeeebb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0752 C6H11O2- 1 115.0765 -10.85
  211.0737 C14H11O2- 1 211.0765 -13.18
  212.0795 C14H12O2- 1 212.0843 -22.49
  221.152 C14H21O2- 1 221.1547 -12.02
  256.2404 C16H32O2- 1 256.2408 -1.42
  275.1654 C17H23O3- 1 275.1653 0.43
  306.197 C22H26O- 1 306.1989 -6.32
  375.2918 C24H39O3- 1 375.2905 3.44
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  115.0752 148.1 2
  211.0737 73.4 1
  212.0795 295.7 5
  221.152 197.8 3
  256.2404 70.8 1
  275.1654 58 1
  306.197 75.3 1
  375.2918 55757.8 999
//