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MassBank Record: CO000443

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

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

ACCESSION: CO000443
RECORD_TITLE: Tenoxicam; 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$NAME: Tenoxicam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dj-4900000000-fce9e74ed6150a2a0bee
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  78.0336 549.381 55
  95.0599 6636.67 663
  96.0444 699.663 70
  110.9885 184.589 18
  114.967 132.058 13
  116.9813 141.957 14
  121.0385 10000 999
  130.9621 107.874 11
  142.9615 598.988 60
  143.9932 241.282 24
  148.052 105.118 11
  154.0338 104.949 10
  158.9565 1145.669 114
  162.0641 279.978 28
  164.0818 445.613 45
  169.9747 442.745 44
  174.9507 130.709 13
  199.9843 149.831 15
  215.9772 274.353 27
//

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