ACCESSION: MSBNK-Univ_Connecticut-CO000440
RECORD_TITLE: Taurocholate; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 516.29961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-1920000000-8cf44a77a7e50122f440
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  55.0527 528.967 53
  67.0528 629.843 63
  69.0689 338.611 34
  70.0282 103.502 10
  79.0536 638.719 64
  81.0694 1384.191 138
  83.0481 240.614 24
  83.0857 380.952 38
  85.0649 235.217 23
  91.0546 818.04 82
  93.0701 1433.369 143
  95.0856 1498.141 150
  97.1014 132.902 13
  105.0704 2138.659 214
  107.0862 1874.775 187
  108.0119 906.801 91
  109.0609 126.424 13
  109.102 952.141 95
  117.0705 580.185 58
  119.0858 2296.989 229
  121.1014 885.69 88
  123.0811 412.499 41
  123.1202 193.235 19
  126.0225 10000 999
  128.0642 120.907 12
  129.0705 498.621 50
  131.0869 1574.907 157
  133.1019 1850.786 185
  135.117 611.131 61
  137.0976 199.112 20
  141.0702 148.615 15
  142.0785 249.97 25
  143.0868 1821.998 182
  144.0939 163.848 16
  145.1022 2462.516 246
  147.1173 1300.228 130
  149.0949 223.941 22
  149.1142 178.601 18
  149.1347 193.595 19
  155.0863 645.796 65
  156.0939 267.842 27
  157.1021 3376.514 337
  158.1099 103.526 10
  159.1179 2347.367 235
  161.1326 658.51 66
  163.1149 177.762 18
  164.0376 108.084 11
  167.086 224.061 22
  168.0945 111.047 11
  169.1022 1360.202 136
  170.1086 264.963 26
  171.1176 2258.606 226
  173.132 830.395 83
  175.129 524.049 52
  177.1305 124.745 12
  179.0859 195.514 20
  181.1022 490.464 49
  182.1104 110.783 11
  183.1182 2035.504 203
  184.1256 155.212 16
  185.086 238.815 24
  185.1317 2580.065 258
  187.1418 903.922 90
  189.1409 280.916 28
  193.1027 160.01 16
  194.1102 379.753 38
  195.1188 517.692 52
  196.1257 317.62 32
  197.1336 879.693 88
  198.1408 127.384 13
  199.1489 2065.491 206
  201.164 522.73 52
  207.1165 196.593 20
  208.0644 447.763 45
  208.1267 106.861 11
  209.1334 3131.822 313
  210.1405 242.533 24
  211.1484 997.601 100
  212.1447 104.81 10
  213.1645 1333.813 133
  215.1729 259.686 26
  221.1335 204.27 20
  223.1488 518.412 52
  225.1639 724.001 72
  227.1563 1628.883 163
  229.1588 219.024 22
  235.1496 196.713 20
  237.1643 393.667 39
  239.18 723.042 72
  241.1842 413.578 41
  243.1752 112.858 11
  249.1628 183.999 18
  251.1788 135.78 14
  253.1928 242.773 24
  254.202 102.627 10
  263.1793 265.563 27
  265.1927 118.388 12
  267.1996 100.984 10
  277.1954 177.162 18
  281.1989 111.515 11
  293.2273 303.107 30
  295.2288 529.447 53
  309.237 136.14 14
  319.2429 509.656 51
  337.2541 183.639 18
//