MassBank Record: MSBNK-Univ_Connecticut-CO000439
ACCESSION: MSBNK-Univ_Connecticut-CO000439
RECORD_TITLE: Taurocholate; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 516.29961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-0961000000-f6e99f17da274018590e
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
55.0536 125.434 13
67.0534 195.261 20
69.0689 146.603 15
79.055 223.591 22
81.0699 777.672 78
83.048 183.254 18
83.0866 249.184 25
85.066 341.969 34
91.0555 214.323 21
93.0706 638.441 64
95.0861 926.277 93
97.1018 140.074 14
105.0708 1021.906 102
107.0868 1272.249 127
108.0124 333.544 33
109.102 771.459 77
117.0709 225.487 23
119.0864 1219.589 122
121.1024 779.358 78
123.0824 456.135 46
123.119 264.455 26
125.0973 131.964 13
126.0233 10000 999
129.0716 160.927 16
131.0875 876.883 88
133.1021 1241.706 124
135.1181 668.878 67
137.0975 271.933 27
143.0867 819.8 82
145.1032 1597.683 160
147.1181 1146.919 115
149.0998 438.231 44
149.1362 199.684 20
155.0874 285.729 29
157.103 1835.703 183
159.1189 2121.116 212
161.1338 823.275 82
163.1178 337.125 34
164.0397 141.654 14
169.103 752.185 75
171.1193 1409.163 141
173.1336 837.599 84
175.1086 254.134 25
175.1281 456.556 46
175.1519 262.665 26
177.1299 269.826 27
180.035 108.057 11
181.1027 243.813 24
183.1187 1316.482 132
185.0887 262.454 26
185.1329 2254.871 225
187.1392 1021.696 102
189.1418 554.292 55
191.1457 105.635 11
194.0506 105.15 11
195.1192 330.384 33
196.1263 109.11 11
197.1346 838.231 84
199.1496 3151.132 315
201.1638 720.379 72
203.1475 218.009 22
207.1194 108.373 11
208.066 2073.723 207
209.1347 4301.211 430
211.1504 1551.343 155
213.1657 2807.794 280
215.1743 651.711 65
217.1626 129.542 13
221.1347 133.544 13
222.0822 112.375 11
223.1517 787.256 79
225.1649 1217.483 122
227.1558 4744.602 474
229.1613 679.41 68
231.1756 130.068 13
234.0809 166.719 17
235.1484 263.402 26
237.1664 738.599 74
239.1807 655.924 66
241.188 1296.472 130
243.1769 474.46 47
248.0966 296.156 30
249.1661 310.374 31
251.182 251.606 25
253.1933 406.951 41
254.2047 166.509 17
255.1821 420.537 42
262.1121 156.398 16
263.182 538.915 54
265.1958 246.235 25
267.1921 237.072 24
277.1967 415.903 42
279.2136 191.575 19
281.2018 336.704 34
283.2223 136.388 14
291.2141 135.018 13
293.2286 613.481 61
295.2369 1310.163 131
309.2544 510.374 51
319.2446 2876.251 287
337.2559 2164.297 216
462.2726 254.344 25
//