ACCESSION: MSBNK-Univ_Connecticut-CO000431
RECORD_TITLE: Sulfasalazine; 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$NAME: Sulfasalazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0002-0009000000-054016651cd0b289dadf
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
381.0658 367.393 37
399.0741 10000 999
//