ACCESSION: MSBNK-Univ_Connecticut-CO000434
RECORD_TITLE: Sulfasalazine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-05mx-3920000000-6fd73a7930833d5186d8
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  67.0399 828.493 83
  77.0381 198.405 20
  81.0326 588.312 59
  91.0175 3012.378 301
  93.0434 298.976 30
  94.0518 6055.701 605
  95.0555 224.827 22
  105.0455 119.733 12
  109.0276 462.985 46
  111.0436 615.449 61
  119.0123 10000 999
  134.0233 116.496 12
  137.022 3928.826 392
  139.0537 2225.661 222
  140.0518 323.732 32
  147.018 2945.727 294
  149.038 102.261 10
  152.0351 104.511 10
  155.0357 4045.465 404
  156.0582 187.336 19
  157.0084 206.856 21
  157.0754 845.037 84
  165.0281 1310.402 131
  167.058 591.883 59
  168.0656 778.029 78
  169.0753 915.972 92
  170.0789 339.205 34
  171.0544 154.725 15
  177.0325 131.873 13
  181.0638 106.141 11
  182.0641 122.59 12
  183.055 499.167 50
  185.0652 960.605 96
  186.0541 149.25 15
  195.0515 249.94 25
  211.0494 350.988 35
  213.0642 723.994 72
  223.0481 1178.886 118
  224.0553 186.979 19
  234.0452 250.774 25
  239.043 420.852 42
  241.059 2339.919 234
  242.0666 117.627 12
  257.0533 2072.126 207
  259.0755 395.025 39
  287.0871 183.885 18
//