MassBank Record: MSBNK-Univ_Connecticut-CO000438
ACCESSION: MSBNK-Univ_Connecticut-CO000438
RECORD_TITLE: Taurocholate; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Taurocholate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H45NO7S
CH$EXACT_MASS: 515.29167
CH$SMILES: C(C([H])([H])1)([H])(O[H])C([H])([H])C(C4([H])[H])(C(C(C3([H])C4([H])O[H])([H])C(C(O[H])(C(C3([H])2)(C([H])(C(C2([H])[H])([H])[H])C(C([H])([H])[H])([H])C(C([H])([H])C(N(C(C(S(=O)(=O)O[H])([H])[H])([H])[H])[H])=O)([H])[H])C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])C1([H])[H])[H]
CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1
CH$LINK: PUBCHEM
CID:8959
CH$LINK: INCHIKEY
WBWWGRHZICKQGZ-XWWYUOLUSA-N
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 516.29961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-07e0-0596300000-86d2e63bb6f24ce5ea50
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
81.0704 154.236 15
85.0652 237.002 24
95.086 191.021 19
105.0708 141.999 14
107.0864 324.692 32
109.102 170.818 17
119.0864 223.461 22
121.1027 257.133 26
123.1181 149.747 15
126.0232 4211.441 421
131.0869 193.917 19
133.1023 231.137 23
135.1177 255.177 25
143.086 115.206 12
145.1028 406.662 41
147.1187 364.808 36
149.1334 124.33 12
157.1018 306.3 31
159.119 875.453 87
161.1339 358.508 36
169.1022 126.937 13
171.1185 305.648 31
173.1345 264.953 26
175.1134 164.374 16
175.1503 244.461 24
177.1309 112.744 11
183.1185 339.971 34
185.0955 144.026 14
185.1348 608.545 61
187.1154 158.943 16
187.1486 272.773 27
189.1296 169.298 17
189.1667 168.429 17
197.1342 285.59 29
199.1501 1393.917 139
201.1658 358.364 36
203.145 137.437 14
208.0656 2576.394 257
209.1347 2725.561 272
211.1502 699.131 70
213.1656 1779.146 178
215.145 165.532 17
215.1798 317.089 32
222.082 145.112 14
223.1503 489.138 49
225.1662 712.817 71
227.1519 4932.657 493
229.1608 608.327 61
231.1756 122.23 12
234.0809 183.707 18
236.096 104.345 10
237.1664 412.093 41
239.1809 302.245 30
241.161 409.631 41
241.1956 1222.303 122
243.1765 450.109 45
245.1901 107.169 11
248.0972 429.327 43
249.165 167.56 17
251.1805 138.306 14
253.1894 259.015 26
255.1794 465.243 46
260.0964 199.71 20
262.1117 228.023 23
263.1801 286.314 29
265.1968 126.43 13
267.1887 165.532 17
274.1126 257.422 26
277.1977 277.118 28
279.2108 121.941 12
281.2045 312.165 31
283.2282 179.797 18
288.1283 124.909 12
293.2293 396.814 40
295.2307 1136.857 114
300.1297 212.962 21
302.1416 112.238 11
309.2582 709.341 71
314.1446 141.492 14
319.2445 5818.248 581
328.1602 128.458 13
337.2551 10000 999
340.159 111.224 11
352.1605 302.679 30
354.1768 287.545 29
355.2675 161.043 16
366.1777 109.486 11
368.1927 264.736 26
408.2262 105.576 11
420.2222 129.616 13
444.2594 168.356 17
462.27 7769.732 776
//