ACCESSION: MSBNK-Antwerp_Univ-METOX_N102227_9C9C
RECORD_TITLE: Chenodeoxycholic 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 1022

CH$NAME: Chenodeoxycholic acid
CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.2927
CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: CAS 474-25-9
CH$LINK: CHEBI 16755
CH$LINK: KEGG C02528
CH$LINK: LIPIDMAPS LMST04010032
CH$LINK: PUBCHEM CID:10133
CH$LINK: INCHIKEY RUDATBOHQWOJDD-BSWAIDMHSA-N
CH$LINK: CHEMSPIDER 9728

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1568
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min
AC$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$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20629
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$SPLASH: splash10-0006-0109000000-0daaeae1de3c29e9de6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0388 C9H8O4- 1 180.0428 -22.05
  195.085 C14H11O- 1 195.0815 17.88
  196.0699 C10H12O4- 1 196.0741 -21.46
  197.0797 C10H13O4- 1 197.0819 -11.3
  226.065 C14H10O3- 1 226.0635 6.59
  355.2608 C24H35O2- 1 355.2643 -9.66
  355.2883 C21H39O4- 1 355.2854 8.09
  373.2728 C24H37O3- 1 373.2748 -5.3
  389.2707 C24H37O4- 1 389.2697 2.55
  391.2876 C24H39O4- 1 391.2854 5.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  180.0388 59.9 37
  195.085 59 37
  196.0699 92.1 57
  197.0797 58.3 36
  226.065 52 32
  355.2608 49.5 31
  355.2883 17 10
  373.2728 255.7 160
  389.2707 140.5 88
  391.2876 1590.1 999
//