ACCESSION: MSBNK-Univ_Connecticut-CO000300
RECORD_TITLE: Nimesulide; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0udi-0900000000-3e21c4ed858c88f9fc59
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  77.0388 325.159 32
  78.0414 511.563 51
  91.0531 219.298 22
  95.0527 131.021 13
  102.049 173.365 17
  104.0506 276.715 28
  115.0533 555.423 55
  127.0541 595.295 59
  128.0577 2015.55 201
  129.0617 895.734 89
  130.0668 106.16 11
  139.0595 232.257 23
  143.0715 117.464 12
  145.0634 1183.014 118
  146.0611 478.668 48
  154.0653 10000 999
  155.0561 386.762 39
  156.0782 218.501 22
  156.0912 133.692 13
  166.0607 149.362 15
  167.0716 156.419 16
  170.054 135.387 14
  182.0619 851.276 85
  183.0691 360.646 36
//