ACCESSION: MSBNK-Univ_Connecticut-CO000297
RECORD_TITLE: Nimesulide; 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$NAME: Nimesulide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₂N₂O₅S
CH$EXACT_MASS: 308.04669
CH$SMILES: CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
CH$IUPAC: InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
CH$LINK: PUBCHEM CID:4495
CH$LINK: INCHIKEY HYWYRSMBCFDLJT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3037250

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$FOCUSED_ION: PRECURSOR_M/Z 309.05463
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000x-0291000000-d80621f80ce111da876f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  84.082 113.754 11
  93.0313 139.393 14
  154.0658 223.467 22
  156.0821 192.632 19
  182.0598 283.636 28
  183.0673 1870.886 187
  184.0769 1411.248 141
  200.0699 489.664 49
  213.0635 1784.271 178
  214.0714 312.623 31
  230.0679 3159.718 316
  246.1469 157.408 16
  262.0598 298.187 30
  263.0607 259.268 26
  292.051 10000 999
  309.0528 2137.66 214
//