ACCESSION: MSBNK-Univ_Connecticut-CO000299
RECORD_TITLE: Nimesulide; 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$NAME: Nimesulide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0udi-0900000000-d75eef7fee376750fef9
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  78.0423 185.934 19
  84.0792 168.498 17
  104.0454 139.018 14
  106.0276 187.144 19
  115.0519 154.19 15
  117.0664 109.037 11
  127.0495 165.198 17
  128.0614 853.81 85
  129.0657 1554.519 155
  130.0658 111.975 11
  139.0554 129.463 13
  145.065 351.132 35
  154.0654 10000 999
  155.0638 1072.231 107
  156.0791 920.339 92
  166.0674 323.138 32
  182.0599 866.252 87
  183.0672 2049.421 205
  184.0741 476.585 48
  198.0595 194.574 19
//