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MassBank Record: CO000437

Taurocholate; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: CO000437
RECORD_TITLE: Taurocholate; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03di-0002900000-c4f7224db218fca272a3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  126.0223 203.165 20
  208.0648 119.409 12
  227.1527 164.768 16
  319.2421 534.81 53
  337.2528 2466.245 246
  462.2645 10000 999
  480.2766 1338.608 134
  498.288 219.62 22
//

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