ACCESSION: MSBNK-Antwerp_Univ-METOX_N103626_9C9C
RECORD_TITLE: Deoxycholic 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 1036
CH$NAME: Deoxycholic acid
CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: CAS
83-44-3
CH$LINK: CHEBI
28834
CH$LINK: KEGG
C04483
CH$LINK: LIPIDMAPS
LMST04010040
CH$LINK: PUBCHEM
CID:222528
CH$LINK: INCHIKEY
KXGVEGMKQFWNSR-LLQZFEROSA-N
CH$LINK: CHEMSPIDER
193196
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1668
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$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 357.19
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 202994
MS$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$SPLASH: splash10-0007-0009000000-3a7ecf34a353199e64bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0506 C4H7O- 1 71.0502 5.1
95.0494 C6H7O- 1 95.0502 -9.02
107.0483 C7H7O- 1 107.0502 -18.25
109.0672 C7H9O- 1 109.0659 12.47
111.0816 C7H11O- 1 111.0815 0.56
123.0844 C8H11O- 1 123.0815 22.84
125.0976 C8H13O- 1 125.0972 3.45
125.1195 C5H17O3- 1 125.1183 9.83
142.2124 C4H30O4- 1 142.215 -18.11
149.0068 C11HO- 1 149.0033 23.33
149.1311 C11H17- 1 149.1336 -16.29
150.0109 C11H2O- 1 150.0111 -1.28
165.127 C11H17O- 1 165.1285 -9.24
166.0263 C8H6O4- 1 166.0272 -4.96
179.144 C12H19O- 1 179.1441 -0.59
184.0867 C13H12O- 1 184.0894 -14.54
193.1252 C12H17O2- 1 193.1234 9.41
195.0821 C14H11O- 1 195.0815 3.02
196.0909 C14H12O- 1 196.0894 8
207.1352 C13H19O2- 1 207.1391 -18.5
221.155 C14H21O2- 1 221.1547 1.19
227.145 C16H19O- 1 227.1441 3.61
228.0383 C13H8O4- 1 228.0428 -19.84
229.1556 C16H21O- 1 229.1598 -18.33
231.1781 C16H23O- 1 231.1754 11.53
243.1775 C17H23O- 1 243.1754 8.43
245.1579 C16H21O2- 1 245.1547 13.07
247.1673 C16H23O2- 1 247.1704 -12.38
255.1779 C18H23O- 1 255.1754 9.8
257.1937 C18H25O- 1 257.1911 9.97
257.2303 C19H29- 1 257.2275 11.12
259.1702 C17H23O2- 1 259.1704 -0.42
259.2031 C18H27O- 1 259.2067 -14.07
260.1721 C17H24O2- 1 260.1782 -23.39
260.2082 C18H28O- 1 260.2146 -24.62
263.2374 C18H31O- 1 263.238 -2.5
263.2968 C16H39O2- 1 263.2956 4.86
267.2138 C20H27- 1 267.2118 7.55
270.226 C16H30O3- 1 270.22 22.05
271.2089 C19H27O- 1 271.2067 7.93
279.2147 C21H27- 1 279.2118 10.21
283.2026 C20H27O- 1 283.2067 -14.45
284.2062 C16H28O4- 1 284.1993 24.08
285.2269 C20H29O- 1 285.2224 15.75
287.2348 C20H31O- 1 287.238 -11.37
290.2193 C19H30O2- 1 290.2251 -20.06
295.2037 C21H27O- 1 295.2067 -10.35
297.2256 C21H29O- 1 297.2224 10.81
299.239 C21H31O- 1 299.238 3.14
301.2554 C21H33O- 1 301.2537 5.59
303.2635 C21H35O- 1 303.2693 -19.41
309.218 C22H29O- 1 309.2224 -14.21
310.2278 C22H30O- 1 310.2302 -7.89
311.2382 C22H31O- 1 311.238 0.4
312.238 C18H32O4- 1 312.2306 23.75
313.2513 C22H33O- 1 313.2537 -7.66
315.267 C22H35O- 1 315.2693 -7.27
316.2723 C22H36O- 1 316.2772 -15.32
317.2429 C21H33O2- 1 317.2486 -17.95
317.2872 C22H37O- 1 317.285 7.03
318.2896 C22H38O- 1 318.2928 -10.16
323.2394 C23H31O- 1 323.238 4.35
323.3026 C21H39O2- 1 323.2956 21.91
325.2533 C23H33O- 1 325.2537 -1.29
326.2504 C19H34O4- 1 326.2463 12.82
327.2702 C23H35O- 1 327.2693 2.75
328.2735 C23H36O- 1 328.2772 -11.03
329.0659 C24H9O2- 1 329.0608 15.64
329.2469 C22H33O2- 1 329.2486 -5.03
329.2871 C23H37O- 1 329.285 6.31
330.2811 C19H38O4- 1 330.2776 10.71
339.2344 C23H31O2- 1 339.233 4.26
341.2489 C23H33O2- 1 341.2486 0.89
343.2648 C23H35O2- 1 343.2643 1.6
344.2681 C23H36O2- 1 344.2721 -11.61
345.2804 C23H37O2- 1 345.2799 1.47
346.2812 C23H38O2- 1 346.2877 -18.85
347.2973 C23H39O2- 1 347.2956 5.03
349.1808 C23H25O3- 1 349.1809 -0.26
353.2425 C24H33O2- 1 353.2486 -17.21
355.2637 C24H35O2- 1 355.2643 -1.48
373.2705 C24H37O3- 1 373.2748 -11.57
376.2624 C23H36O4- 1 376.2619 1.25
389.2701 C24H37O4- 1 389.2697 1.06
390.2823 C24H38O4- 1 390.2776 12.17
391.2862 C24H39O4- 1 391.2854 2.1
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
71.0506 33 3
95.0494 61.8 7
107.0483 128.8 15
109.0672 221.3 26
111.0816 77 9
123.0844 105.5 12
125.0976 181.9 21
125.1195 36.1 4
142.2124 31.4 3
149.0068 106.7 12
149.1311 62.6 7
150.0109 84.2 10
165.127 56.9 6
166.0263 83.4 10
179.144 66.3 8
184.0867 51.1 6
193.1252 78.2 9
195.0821 266.1 32
196.0909 134.1 16
207.1352 63.8 7
221.155 169.8 20
227.145 77.5 9
228.0383 148.9 17
229.1556 107 12
231.1781 23.1 2
243.1775 44.2 5
245.1579 51.3 6
247.1673 128.8 15
255.1779 74.9 9
257.1937 114 13
257.2303 60 7
259.1702 31 3
259.2031 140.9 17
260.1721 86.4 10
260.2082 104.4 12
263.2374 88 10
263.2968 14.9 1
267.2138 134.3 16
270.226 177.2 21
271.2089 113.8 13
279.2147 64.8 7
283.2026 186 22
284.2062 70.1 8
285.2269 51.7 6
287.2348 25.3 3
290.2193 52.2 6
295.2037 259.9 31
297.2256 149.3 18
299.239 56.1 6
301.2554 114 13
303.2635 85 10
309.218 145.8 17
310.2278 237.4 28
311.2382 798.8 96
312.238 111.5 13
313.2513 109.3 13
315.267 213 25
316.2723 100.5 12
317.2429 81.5 9
317.2872 628 75
318.2896 238.9 28
323.2394 145.4 17
323.3026 15 1
325.2533 809.3 97
326.2504 111.5 13
327.2702 3130.4 378
328.2735 618.1 74
329.0659 85.5 10
329.2469 243.2 29
329.2871 846.1 102
330.2811 64.7 7
339.2344 79 9
341.2489 161.8 19
343.2648 5804.9 701
344.2681 875 105
345.2804 8267.8 999
346.2812 1030.1 124
347.2973 1994.8 241
349.1808 88.5 10
353.2425 173.3 20
355.2637 793.7 95
373.2705 47.9 5
376.2624 86.1 10
389.2701 502 60
390.2823 24.8 2
391.2862 5718.6 690
//
