MassBank Record: MSBNK-Univ_Connecticut-CO000444
ACCESSION: MSBNK-Univ_Connecticut-CO000444
RECORD_TITLE: Tenoxicam; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 338.02704
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006t-9700000000-4b75b28b78e7001fe0e4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
70.9935 394.923 39
78.0333 2805.802 280
86.9927 116.035 12
94.0485 118.775 12
95.0602 9871.072 986
96.0439 2951.652 295
102.9681 191.942 19
105.0436 182.192 18
110.9895 326.189 33
114.968 551.894 55
116.9858 175.665 18
121.0395 10000 999
130.9614 432.474 43
142.962 1199.033 120
148.0518 134.005 13
158.9558 778.163 78
169.977 231.346 23
174.9512 143.836 14
//