ACCESSION: MSBNK-Antwerp_Univ-METOX_N102326_9CB7
RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE: 10eV; 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 1023

CH$NAME: Cholic acid
CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.2876
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 81-25-4
CH$LINK: CHEBI 16359
CH$LINK: KEGG C00695
CH$LINK: LIPIDMAPS LMST04010001
CH$LINK: PUBCHEM CID:221493
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N
CH$LINK: CHEMSPIDER 192176

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1695
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min
AC$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$FOCUSED_ION: BASE_PEAK 255.2345
MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 249410
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$SPLASH: splash10-0a4i-0000900000-78285ee99413d6ce429f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.2171 C2H30O4- 1 118.215 18.24
  153.1841 C8H25O2- 1 153.186 -12.56
  189.0933 C12H13O2- 1 189.0921 6.27
  205.1601 C14H21O- 1 205.1598 1.51
  227.258 C12H35O3- 1 227.2592 -5.11
  289.2137 C19H29O2- 1 289.2173 -12.44
  293.0361 C24H5- 1 293.0397 -12.17
  309.2116 C18H29O4- 1 309.2071 14.33
  325.1877 C21H25O3- 1 325.1809 20.92
  343.2676 C23H35O2- 1 343.2643 9.8
  344.266 C23H36O2- 1 344.2721 -17.79
  345.2804 C23H37O2- 1 345.2799 1.55
  363.286 C23H39O3- 1 363.2905 -12.4
  371.2521 C24H35O3- 1 371.2592 -18.98
  389.2666 C24H37O4- 1 389.2697 -8.05
  407.2815 C24H39O5- 1 407.2803 3.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  118.2171 41.5 1
  153.1841 51.2 1
  189.0933 56.1 1
  205.1601 103.5 3
  227.258 33 1
  289.2137 213.2 6
  293.0361 38.1 1
  309.2116 148.2 4
  325.1877 124.2 3
  343.2676 208.6 6
  344.266 126.7 3
  345.2804 338.7 10
  363.286 88 2
  371.2521 97.9 3
  389.2666 77.4 2
  407.2815 32536.5 999
//