ACCESSION: MSBNK-Antwerp_Univ-METOX_N105812_1273
RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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 1058
CH$NAME: Lithocholyltaurine
CH$NAME: Taurolithocholic acid
CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C26H45NO5S
CH$EXACT_MASS: 483.3018
CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
CH$LINK: CAS
516-90-5
CH$LINK: CHEBI
36259
CH$LINK: KEGG
C02592
CH$LINK: LIPIDMAPS
LMST05040003
CH$LINK: PUBCHEM
CID:439763
CH$LINK: INCHIKEY
QBYUNVOYXHFVKC-GBURMNQMSA-N
CH$LINK: CHEMSPIDER
388820
AC$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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-468
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 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$FOCUSED_ION: BASE_PEAK 415.2129
MS$FOCUSED_ION: PRECURSOR_M/Z 466.2986
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 95467
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: splash10-00vi-1944200000-ec5e25346c1ec3106d9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.34
81.0697 C6H9+ 1 81.0699 -2.76
83.0841 C6H11+ 1 83.0855 -17.26
93.0682 C7H9+ 1 93.0699 -18.54
95.0843 C7H11+ 1 95.0855 -13.18
97.103 C4H17S+ 2 97.1045 -15.82
102.0885 C2H14O4+ 1 102.0887 -1.16
107.0847 C8H11+ 1 107.0855 -7.53
109.1008 C8H13+ 1 109.1012 -3.01
121.1006 C9H13+ 1 121.1012 -4.64
122.1016 C5H16NS+ 1 122.0998 15.1
123.08 C8H11O+ 1 123.0804 -3.61
123.1143 C9H15+ 1 123.1168 -20.41
126.0215 C2H8NO3S+ 2 126.0219 -3.42
131.0829 C10H11+ 1 131.0855 -19.71
133.1014 C10H13+ 2 133.1012 1.52
135.0799 C9H11O+ 1 135.0804 -3.94
135.1156 C10H15+ 1 135.1168 -8.95
136.1184 C6H18NS+ 1 136.1154 21.66
137.0966 C9H13O+ 2 137.0961 3.61
137.1322 C10H17+ 1 137.1325 -2.02
145.1013 C11H13+ 2 145.1012 0.63
147.1172 C11H15+ 2 147.1168 2.22
149.1291 C11H17+ 1 149.1325 -22.62
159.1161 C12H15+ 1 159.1168 -4.42
160.1174 C8H18NS+ 1 160.1154 12.27
161.1299 C12H17+ 1 161.1325 -15.92
162.1329 C8H20NS+ 1 162.1311 11.37
163.1101 C11H15O+ 1 163.1117 -9.81
163.148 C12H19+ 2 163.1481 -0.72
164.1142 C7H18NOS+ 1 164.1104 23.14
166.159 C11H20N+ 4 166.159 -0.24
173.132 C13H17+ 2 173.1325 -2.66
175.1452 C13H19+ 1 175.1481 -16.88
177.1268 C12H17O+ 2 177.1274 -3.42
177.1635 C13H21+ 2 177.1638 -1.44
178.1313 C12H18O+ 1 178.1352 -21.76
178.1635 C9H24NS+ 3 178.1624 6.06
179.1402 C12H19O+ 1 179.143 -15.66
180.0307 C8H6NO4+ 2 180.0291 8.94
184.1645 C8H24O4+ 1 184.1669 -12.89
185.132 C14H17+ 2 185.1325 -2.77
187.1478 C14H19+ 2 187.1481 -1.66
188.1526 C14H20+ 1 188.156 -17.58
189.1625 C14H21+ 2 189.1638 -6.97
191.1407 C13H19O+ 1 191.143 -12.16
199.1515 C12H23S+ 2 199.1515 -0.05
201.1633 C15H21+ 2 201.1638 -2.16
203.1761 C15H23+ 1 203.1794 -16.18
205.1592 C14H21O+ 2 205.1587 2.42
206.0448 C10H8NO4+ 2 206.0448 0.3
208.0615 C10H10NO4+ 2 208.0604 4.92
213.1624 C16H21+ 2 213.1638 -6.55
215.1798 C16H23+ 2 215.1794 1.56
219.1726 C15H23O+ 2 219.1743 -8.09
219.2376 C10H35O2S+ 2 219.2352 10.82
222.0771 C11H12NO4+ 2 222.0761 4.37
225.1624 C17H21+ 2 225.1638 -6.06
227.1287 C12H19O4+ 4 227.1278 4.03
227.1783 C17H23+ 2 227.1794 -5.18
228.236 C11H34NOS+ 3 228.2356 2.03
229.1986 C14H29S+ 3 229.1984 0.45
231.1747 C16H23O+ 2 231.1743 1.62
232.1781 C16H24O+ 2 232.1822 -17.36
233.221 C13H31NS+ 2 233.2172 16.28
243.2119 C18H27+ 2 243.2107 4.69
245.1892 C17H25O+ 2 245.19 -3.33
245.2247 C18H29+ 2 245.2264 -6.88
259.2038 C18H27O+ 2 259.2056 -7.22
260.093 C14H14NO4+ 3 260.0917 4.89
262.1092 C11H20NO4S+ 2 262.1108 -6.05
276.1335 C16H20O4+ 3 276.1356 -7.47
283.2583 C14H37NO2S+ 2 283.254 15.34
287.2777 C18H39S+ 3 287.2767 3.37
288.1287 C13H22NO4S+ 3 288.1264 8.06
290.0302 C17H8NO2S+ 3 290.027 10.9
290.1409 C13H24NO4S+ 2 290.1421 -4.07
299.2342 C21H31O+ 3 299.2369 -9.3
299.2666 C18H37NS+ 4 299.2641 8.28
302.1409 C14H24NO4S+ 3 302.1421 -3.73
304.1537 C17H22NO4+ 3 304.1543 -1.98
305.163 C17H23NO4+ 3 305.1622 2.75
313.2833 C19H39NS+ 4 313.2798 11.37
316.1588 C15H26NO4S+ 2 316.1577 3.44
317.1609 C18H23NO4+ 4 317.1622 -3.96
318.1727 C15H28NO4S+ 3 318.1734 -2.02
319.1799 C15H29NO4S+ 3 319.1812 -3.98
323.2732 C24H35+ 2 323.2733 -0.41
324.2748 C20H38NS+ 4 324.2719 8.74
330.1733 C16H28NO4S+ 2 330.1734 -0.24
341.2854 C24H37O+ 3 341.2839 4.38
342.2908 C24H38O+ 3 342.2917 -2.77
344.1846 C20H26NO4+ 4 344.1856 -2.98
345.1849 C24H25O2+ 3 345.1849 -0.16
352.1891 C22H26NO3+ 4 352.1907 -4.5
356.1866 C21H26NO4+ 3 356.1856 2.58
366.3353 C23H44NO2+ 1 366.3367 -3.66
367.1516 C26H23S+ 3 367.1515 0.15
370.2038 C19H32NO4S+ 3 370.2047 -2.4
384.221 C20H34NO4S+ 4 384.2203 1.68
385.1783 C26H25O3+ 4 385.1798 -4
386.2961 C26H42S+ 3 386.3002 -10.54
400.2501 C21H38NO4S+ 3 400.2516 -3.67
466.2997 C26H44NO4S+ 1 466.2986 2.35
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
79.0543 214.8 73
81.0697 615 211
83.0841 301.3 103
93.0682 191.9 65
95.0843 543.6 186
97.103 114.9 39
102.0885 93.4 32
107.0847 196.3 67
109.1008 404.8 139
121.1006 680 233
122.1016 116.8 40
123.08 233.5 80
123.1143 201.3 69
126.0215 2488.4 855
131.0829 125.5 43
133.1014 419 144
135.0799 192 66
135.1156 1254.4 431
136.1184 52.2 17
137.0966 96.1 33
137.1322 51.4 17
145.1013 228 78
147.1172 240.3 82
149.1291 63.4 21
159.1161 189.2 65
160.1174 40.4 13
161.1299 259.9 89
162.1329 97.4 33
163.1101 216.8 74
163.148 410.5 141
164.1142 74.9 25
166.159 119.2 40
173.132 65.8 22
175.1452 22.2 7
177.1268 663.8 228
177.1635 246.7 84
178.1313 201.1 69
178.1635 233.5 80
179.1402 43.9 15
180.0307 154.8 53
184.1645 96.5 33
185.132 60.1 20
187.1478 159 54
188.1526 71 24
189.1625 279 95
191.1407 99.3 34
199.1515 174 59
201.1633 201.4 69
203.1761 229.7 79
205.1592 107.5 36
206.0448 138.3 47
208.0615 424.3 145
213.1624 275.6 94
215.1798 267.6 92
219.1726 123.8 42
219.2376 67.5 23
222.0771 89.9 30
225.1624 102.8 35
227.1287 39.1 13
227.1783 263.4 90
228.236 86.2 29
229.1986 193.7 66
231.1747 126.6 43
232.1781 63.8 21
233.221 92.1 31
243.2119 50 17
245.1892 202.6 69
245.2247 124.3 42
259.2038 149.3 51
260.093 184.9 63
262.1092 211.2 72
276.1335 42.3 14
283.2583 239.8 82
287.2777 116.4 40
288.1287 366 125
290.0302 115.4 39
290.1409 411.1 141
299.2342 151.3 52
299.2666 132 45
302.1409 264 90
304.1537 125.3 43
305.163 245 84
313.2833 157.1 54
316.1588 267.6 92
317.1609 93.8 32
318.1727 37 12
319.1799 86.6 29
323.2732 1321.3 454
324.2748 129.7 44
330.1733 232.8 80
341.2854 1568.4 539
342.2908 93.1 32
344.1846 107 36
345.1849 60.2 20
352.1891 112 38
356.1866 109.7 37
366.3353 110.7 38
367.1516 117.3 40
370.2038 225.5 77
384.221 212.7 73
385.1783 97 33
386.2961 37.6 12
400.2501 82.2 28
466.2997 2904.9 999
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