MassBank Record: MSBNK-Univ_Connecticut-CO000443
ACCESSION: MSBNK-Univ_Connecticut-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
//