ACCESSION: MSBNK-Antwerp_Univ-METOX_N102324_D7C8
RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+
DATE: 2022.04.07
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-356
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 415.2128
MS$FOCUSED_ION: PRECURSOR_M/Z 426.3214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38692
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$SPLASH: splash10-05no-2930000000-96f231d76465588df033
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0546 C6H7+ 1 79.0542 5.12
  83.0856 C6H11+ 1 83.0855 1.18
  91.0546 C7H7+ 1 91.0542 3.84
  93.0684 C7H9+ 1 93.0699 -16.2
  95.0861 C7H11+ 1 95.0855 5.63
  99.0458 C5H7O2+ 1 99.0441 17.67
  101.0582 C5H9O2+ 1 101.0597 -15.09
  105.0688 C8H9+ 1 105.0699 -10.36
  107.0872 C8H11+ 1 107.0855 15.35
  109.1028 C8H13+ 1 109.1012 15.26
  116.1068 C6H14NO+ 2 116.107 -1.94
  117.0713 C9H9+ 1 117.0699 11.91
  119.0858 C9H11+ 1 119.0855 2.04
  123.0815 C8H11O+ 1 123.0804 8.21
  131.0835 C10H11+ 1 131.0855 -15.73
  133.101 C10H13+ 1 133.1012 -1.62
  143.0883 C11H11+ 2 143.0855 19.17
  145.0994 C11H13+ 1 145.1012 -12.58
  146.1031 C3H16NO5+ 1 146.1023 5.51
  147.0818 C10H11O+ 1 147.0804 9.54
  147.1143 C11H15+ 1 147.1168 -17.31
  159.1157 C12H15+ 1 159.1168 -6.78
  162.1336 C4H20NO5+ 1 162.1336 -0.06
  164.9834 C7HO5+ 1 164.9818 9.56
  167.1085 C10H15O2+ 1 167.1067 11.13
  169.1023 C13H13+ 1 169.1012 6.69
  179.0008 C11HNO2+ 2 179.0002 3.22
  183.1155 C14H15+ 1 183.1168 -7.51
  185.1336 C14H17+ 1 185.1325 6.06
  187.1103 C13H15O+ 1 187.1117 -7.96
  187.1442 C6H21NO5+ 2 187.1414 14.78
  191.1072 C12H15O2+ 1 191.1067 3.01
  197.1296 C15H17+ 2 197.1325 -14.47
  199.1466 C15H19+ 1 199.1481 -7.72
  203.1451 C14H19O+ 1 203.143 10.3
  207.1365 C13H19O2+ 1 207.138 -7.16
  209.1298 C16H17+ 2 209.1325 -12.63
  211.1493 C16H19+ 2 211.1481 5.57
  213.1636 C16H21+ 1 213.1638 -1.02
  215.1394 C15H19O+ 1 215.143 -16.97
  225.1645 C17H21+ 2 225.1638 3.17
  227.1761 C17H23+ 2 227.1794 -14.6
  229.1631 C12H23NO3+ 2 229.1672 -17.91
  235.169 C15H23O2+ 1 235.1693 -1.22
  237.1644 C18H21+ 2 237.1638 2.61
  239.1833 C11H27O5+ 3 239.1853 -8.47
  240.1773 C17H22N+ 3 240.1747 10.81
  245.1563 C16H21O2+ 2 245.1536 11.01
  247.1717 C16H23O2+ 2 247.1693 9.82
  254.202 C19H26+ 2 254.2029 -3.42
  255.2115 C19H27+ 2 255.2107 3.01
  273.1814 C18H25O2+ 1 273.1849 -12.91
  287.1961 C19H27O2+ 1 287.2006 -15.49
  301.2132 C20H29O2+ 1 301.2162 -10.08
  319.239 C24H31+ 2 319.242 -9.54
  337.2499 C24H33O+ 1 337.2526 -8.03
  355.2632 C24H35O2+ 2 355.2632 0.16
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  79.0546 249.5 298
  83.0856 62.5 74
  91.0546 650.8 777
  93.0684 587.1 701
  95.0861 261.7 312
  99.0458 168 200
  101.0582 121.7 145
  105.0688 548.5 655
  107.0872 295.4 352
  109.1028 295.8 353
  116.1068 67.6 80
  117.0713 406.8 485
  119.0858 542.8 648
  123.0815 94 112
  131.0835 180.2 215
  133.101 434.9 519
  143.0883 162.4 194
  145.0994 360.9 431
  146.1031 56 66
  147.0818 289.3 345
  147.1143 321.7 384
  159.1157 297.2 355
  162.1336 100.3 119
  164.9834 224.3 267
  167.1085 138.3 165
  169.1023 197.1 235
  179.0008 130.2 155
  183.1155 505.6 603
  185.1336 836.3 999
  187.1103 137.1 163
  187.1442 91.4 109
  191.1072 153.6 183
  197.1296 84.8 101
  199.1466 102.1 121
  203.1451 119.3 142
  207.1365 116.5 139
  209.1298 106.2 126
  211.1493 319.3 381
  213.1636 125.6 150
  215.1394 164.3 196
  225.1645 64.8 77
  227.1761 73.9 88
  229.1631 126.9 151
  235.169 125.5 149
  237.1644 110.2 131
  239.1833 125 149
  240.1773 36.7 43
  245.1563 174.1 207
  247.1717 92.1 110
  254.202 161 192
  255.2115 86.5 103
  273.1814 179.5 214
  287.1961 124.7 148
  301.2132 48.8 58
  319.239 213.3 254
  337.2499 87.7 104
  355.2632 437.6 522
//