ACCESSION: MSBNK-Univ_Connecticut-CO000432
RECORD_TITLE: Sulfasalazine; 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$NAME: Sulfasalazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₄N₄O₅S
CH$EXACT_MASS: 398.06849
CH$SMILES: [H]OC(=O)c(c(=O)1)c([H])c(=NN([H])c(c([H])3)c([H])c([H])c(c([H])3)S(=O)(=O)N([H])c(n2)c([H])c([H])c([H])c([H])2)c([H])c([H])1
CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13+
CH$LINK: PUBCHEM CID:5384001
CH$LINK: INCHIKEY OQANPHBRHBJGNZ-FYJGNVAPSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 399.07643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0009000000-b15c474e7c41c58d655b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  213.0655 255.33 26
  223.0496 141.912 14
  241.0621 811.675 81
  257.0552 131.371 13
  305.0218 125.025 12
  315.0872 159.78 16
  317.1028 2000 200
  333.0987 447.885 45
  335.1149 270.897 27
  381.0648 10000 999
  399.0757 3446.701 344
//