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MassBank Record: MSBNK-Univ_Connecticut-CO000438

Taurocholate; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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