ACCESSION: MSBNK-Antwerp_Univ-METOX_N102326_B8BB
RECORD_TITLE: Cholic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1636
AC$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$FOCUSED_ION: BASE_PEAK 255.2342
MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 200556
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$SPLASH: splash10-0a4i-0000900000-95e9dd6171323004103c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0514 C5H7O- 1 83.0502 14.03
  93.0348 C6H5O- 1 93.0346 2.03
  95.0514 C6H7O- 1 95.0502 11.83
  112.2261 H32O5- 1 112.2255 5.34
  186.1798 C8H26O4- 1 186.1837 -20.75
  205.1562 C14H21O- 1 205.1598 -17.61
  207.171 C14H23O- 1 207.1754 -21.52
  211.1351 C12H19O3- 1 211.134 5.57
  237.0816 C12H13O5- 1 237.0768 20.19
  237.1654 C18H21- 2 237.1649 2.08
  245.0451 C13H9O5- 2 245.0455 -1.67
  257.0221 C17H5O3- 1 257.0244 -8.93
  270.1948 C19H26O- 1 270.1989 -15.29
  287.2061 C19H27O2- 1 287.2017 15.54
  289.2134 C19H29O2- 1 289.2173 -13.53
  293.225 C22H29- 1 293.2275 -8.46
  309.2173 C22H29O- 1 309.2224 -16.56
  315.2619 C22H35O- 2 315.2693 -23.47
  325.2521 C23H33O- 1 325.2537 -4.84
  327.2275 C22H31O2- 1 327.233 -16.53
  343.266 C23H35O2- 1 343.2643 4.97
  345.2809 C23H37O2- 1 345.2799 2.92
  346.283 C23H38O2- 1 346.2877 -13.78
  363.2819 C23H39O3- 1 363.2905 -23.61
  407.2813 C24H39O5- 1 407.2803 2.53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  83.0514 111.6 4
  93.0348 158.4 6
  95.0514 175.9 7
  112.2261 30.5 1
  186.1798 44.1 1
  205.1562 63.6 2
  207.171 65.6 2
  211.1351 25.2 1
  237.0816 40.4 1
  237.1654 145.4 5
  245.0451 28.4 1
  257.0221 56.5 2
  270.1948 136.2 5
  287.2061 81.2 3
  289.2134 219.4 8
  293.225 40.5 1
  309.2173 99.2 3
  315.2619 72.5 2
  325.2521 193.8 7
  327.2275 91.1 3
  343.266 676.4 26
  345.2809 762.9 30
  346.283 99.5 3
  363.2819 62.6 2
  407.2813 25092.5 999
//