ACCESSION: MSBNK-Univ_Connecticut-CO000296
RECORD_TITLE: Nimesulide; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000x-0291000000-646d9ba99afae997e8ed
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  84.0829 115.424 12
  93.0324 140.246 14
  154.0668 226.447 23
  156.083 197.789 20
  182.0611 284.554 28
  183.0683 1897.777 190
  184.0779 1439.693 144
  200.0713 491.933 49
  213.0644 1771.409 177
  214.0724 308.812 31
  230.0692 3187.408 318
  246.1483 162.812 16
  262.0605 294.031 29
  263.0622 259.619 26
  292.0519 10000 999
  309.054 2166.309 216
//