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MassBank Record: CO000445

Tenoxicam; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

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

ACCESSION: CO000445
RECORD_TITLE: Tenoxicam; 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$NAME: Tenoxicam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 338.02704
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9300000000-b6b4af48355a6af9d75b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.994 968.116 97
  78.0326 6829.952 682
  84.0048 109.179 11
  86.9916 113.623 11
  94.0556 239.227 24
  95.0598 10000 999
  96.0436 5729.469 572
  102.9674 296.425 30
  110.9916 448.406 45
  114.9674 419.71 42
  121.0392 5888.889 588
  130.9628 423.285 42
  142.9612 691.111 69
  158.9547 316.908 32
//

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