ACCESSION: MSBNK-Univ_Connecticut-CO000298
RECORD_TITLE: Nimesulide; 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$NAME: Nimesulide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-001i-0910000000-a5c76988cf3380fc5b30
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0387 115.588 12
  84.0815 214.227 21
  117.0671 138.433 14
  128.0588 236.495 24
  129.0667 955.67 95
  145.0616 159.691 16
  154.0658 4637.113 463
  155.0702 1549.691 155
  156.0789 836.907 84
  166.0654 329.278 33
  167.0636 107.464 11
  170.0578 115.588 12
  172.0695 199.938 20
  182.0606 1219.794 122
  183.0673 10000 999
  184.0759 1777.732 178
  198.0584 110.598 11
  200.0709 894.639 89
  213.0644 960.412 96
  214.0751 988.866 99
  230.0665 483.093 48
  262.0486 164.763 16
  280.0536 157.711 16
  292.0482 1022.887 102
//