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MassBank Record: CO000442

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

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

ACCESSION: CO000442
RECORD_TITLE: Tenoxicam; 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$NAME: Tenoxicam
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H11N3O4S2
CH$EXACT_MASS: 337.01910
CH$SMILES: [H]OC(N([H])c(n3)c([H])c([H])c([H])c([H])3)=C(C(=O)1)N(C([H])([H])[H])S(=O)(=O)c(c([H])2)c(sc([H])2)1
CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10+
CH$LINK: PUBCHEM CID:5282194
CH$LINK: INCHIKEY WZWYJBNHTWCXIM-JLHYYAGUSA-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$FOCUSED_ION: PRECURSOR_M/Z 338.02704
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dj-3900000000-6b6c12b5a93f73270c0f
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  95.0611 7943.779 794
  96.0447 160.333 16
  110.9929 113.483 11
  121.04 10000 999
  142.9613 272.566 27
  143.9951 299.063 30
  154.0319 575.221 57
  158.9563 376.835 38
  162.0668 1734.513 173
  163.0742 116.346 12
  164.0821 3061.426 306
  169.9755 367.048 37
  199.9832 1383.134 138
  215.9784 140.552 14
  274.0677 135.659 14
  302.0068 102.238 10
  338.0271 1545.029 154
//

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