ACCESSION: MSBNK-Univ_Connecticut-CO000435
RECORD_TITLE: Sulfasalazine; 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$NAME: Sulfasalazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014l-6900000000-1020e66955e85204f55e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  63.0221 259.414 26
  67.0401 2320.18 232
  76.0301 235.513 24
  77.0377 187.373 19
  80.0131 194.138 19
  81.0327 1116.798 112
  91.0172 5684.329 568
  93.0437 325.254 32
  94.0518 5569.335 556
  95.0536 240.586 24
  96.0439 100.846 10
  107.012 129.425 13
  109.0274 475.761 48
  111.0444 170.688 17
  119.0123 10000 999
  120.0263 113.98 11
  127.0529 164.374 16
  128.0495 166.967 17
  129.0463 118.264 12
  137.0225 2896.28 289
  139.0531 1237.88 124
  140.0501 369.56 37
  145.0643 130.101 13
  147.0183 579.03 58
  155.043 1621.195 162
  156.0639 281.511 28
  157.0739 591.094 59
  165.03 197.52 20
  166.0508 132.244 13
  167.0581 324.577 32
  168.0666 795.829 80
  169.0751 644.419 64
  170.0741 239.346 24
  183.0544 269.56 27
  185.0379 657.272 66
  257.054 236.302 24
//