ACCESSION: MSBNK-Antwerp_Univ-METOX_N102326_9C9C
RECORD_TITLE: Cholic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1665
AC$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 255.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 85451
MS$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$SPLASH: splash10-0a4u-1198400000-ac85a524882cc4247ef3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0506 C4H7O- 1 71.0502 4.55
83.0491 C5H7O- 1 83.0502 -14.23
92.272 C2H36O2- 1 92.2721 -0.8
95.0501 C6H7O- 1 95.0502 -1.9
95.0866 C7H11- 1 95.0866 -0.48
97.0643 C6H9O- 1 97.0659 -16.38
111.0814 C7H11O- 1 111.0815 -0.82
123.0786 C8H11O- 1 123.0815 -23.89
139.1126 C9H15O- 1 139.1128 -1.47
149.0956 C10H13O- 1 149.0972 -10.64
153.1281 C10H17O- 1 153.1285 -2.23
162.1022 C11H14O- 1 162.105 -17.32
174.1039 C12H14O- 1 174.105 -6.36
178.1695 C13H22- 1 178.1727 -18.22
179.1094 C11H15O2- 1 179.1078 9.15
188.0708 C8H12O5- 1 188.069 9.45
193.1565 C13H21O- 1 193.1598 -16.78
205.1596 C14H21O- 1 205.1598 -1.11
205.2027 C8H29O5- 1 205.202 3.01
206.1689 C14H22O- 1 206.1676 6.07
215.1409 C15H19O- 1 215.1441 -15.1
221.1935 C15H25O- 1 221.1911 10.98
221.2464 C13H33O2- 1 221.2486 -9.94
227.1881 C10H27O5- 1 227.1864 7.67
231.1367 C15H19O2- 1 231.1391 -10.38
232.1779 C16H24O- 1 232.1833 -22.96
233.1916 C16H25O- 1 233.1911 2.24
240.1824 C18H24- 1 240.1883 -24.83
241.1228 C16H17O2- 1 241.1234 -2.36
241.1555 C17H21O- 1 241.1598 -17.71
242.1681 C17H22O- 1 242.1676 2.17
245.1896 C17H25O- 1 245.1911 -6.12
249.1851 C16H25O2- 1 249.186 -3.44
251.1996 C16H27O2- 1 251.2017 -8.07
257.1871 C18H25O- 1 257.1911 -15.44
269.2075 C16H29O3- 1 269.2122 -17.66
271.2112 C19H27O- 1 271.2067 16.38
271.2811 C14H39O4- 1 271.2854 -15.75
281.1909 C20H25O- 1 281.1911 -0.52
283.2054 C20H27O- 1 283.2067 -4.9
283.2472 C14H35O5- 2 283.249 -6.39
287.1965 C19H27O2- 1 287.2017 -18.1
289.2165 C19H29O2- 1 289.2173 -2.63
293.1854 C21H25O- 1 293.1911 -19.32
298.2219 C17H30O4- 1 298.215 23.19
301.2123 C20H29O2- 1 301.2173 -16.69
301.2566 C21H33O- 1 301.2537 9.74
309.221 C22H29O- 1 309.2224 -4.42
313.2506 C22H33O- 1 313.2537 -9.99
315.2292 C21H31O2- 1 315.233 -12.04
315.2683 C22H35O- 1 315.2693 -3.38
317.2428 C21H33O2- 1 317.2486 -18.29
323.2365 C23H31O- 1 323.238 -4.82
325.2516 C23H33O- 1 325.2537 -6.3
326.2558 C23H34O- 1 326.2615 -17.58
327.2675 C23H35O- 1 327.2693 -5.48
328.0324 C20H8O5- 1 328.0377 -16.21
333.2707 C18H37O5- 1 333.2646 18.2
341.1166 C23H17O3- 1 341.1183 -4.94
341.2508 C23H33O2- 1 341.2486 6.38
341.9976 C23H2O4- 1 341.9959 5.06
342.2509 C23H34O2- 1 342.2564 -16.27
343.2638 C23H35O2- 1 343.2643 -1.21
344.2688 C23H36O2- 1 344.2721 -9.46
345.2783 C23H37O2- 1 345.2799 -4.72
353.2481 C24H33O2- 1 353.2486 -1.45
354.2521 C24H34O2- 1 354.2564 -12.15
361.2747 C23H37O3- 1 361.2748 -0.34
371.1888 C22H27O5- 1 371.1864 6.46
371.2566 C24H35O3- 1 371.2592 -6.81
372.2598 C24H36O3- 1 372.267 -19.31
387.2543 C24H35O4- 1 387.2541 0.48
389.2693 C24H37O4- 1 389.2697 -1.09
405.2637 C24H37O5- 1 405.2646 -2.41
407.2798 C24H39O5- 1 407.2803 -1.12
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
71.0506 88 35
83.0491 134.9 53
92.272 118.7 47
95.0501 586.1 233
95.0866 34.9 13
97.0643 194.2 77
111.0814 55.7 22
123.0786 369.2 147
139.1126 167.1 66
149.0956 123.9 49
153.1281 45.1 18
162.1022 85.9 34
174.1039 68.2 27
178.1695 13 5
179.1094 58.5 23
188.0708 32.1 12
193.1565 155.6 62
205.1596 194.9 77
205.2027 17.7 7
206.1689 35.2 14
215.1409 211.3 84
221.1935 122.4 48
221.2464 19 7
227.1881 22.4 8
231.1367 124.9 49
232.1779 37.6 15
233.1916 508.6 203
240.1824 93 37
241.1228 64 25
241.1555 135.1 53
242.1681 75.6 30
245.1896 213.3 85
249.1851 127.9 51
251.1996 318.8 127
257.1871 42 16
269.2075 51 20
271.2112 248.5 99
271.2811 19 7
281.1909 54.8 21
283.2054 122.2 48
283.2472 78.7 31
287.1965 278 110
289.2165 2077.7 829
293.1854 148.2 59
298.2219 73.2 29
301.2123 154.1 61
301.2566 19.7 7
309.221 73.1 29
313.2506 108 43
315.2292 160.2 63
315.2683 191.3 76
317.2428 56 22
323.2365 74 29
325.2516 538.1 214
326.2558 55.4 22
327.2675 473.3 188
328.0324 55.8 22
333.2707 158.6 63
341.1166 35.2 14
341.2508 325.5 129
341.9976 55.7 22
342.2509 57.9 23
343.2638 1017.9 406
344.2688 154.5 61
345.2783 481.5 192
353.2481 160.2 63
354.2521 50.6 20
361.2747 48.1 19
371.1888 28 11
371.2566 69.1 27
372.2598 133 53
387.2543 79.7 31
389.2693 166.1 66
405.2637 148 59
407.2798 2502.8 999
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