ACCESSION: MSBNK-Univ_Connecticut-CO000433
RECORD_TITLE: Sulfasalazine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00kf-1493000000-7c91494292698ef8dcba
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  81.0336 181.737 18
  91.0176 501.283 50
  93.0435 101.086 10
  94.0518 2397.828 240
  95.0583 213.919 21
  105.0441 108.885 11
  109.0266 116.288 12
  111.0437 301.876 30
  119.0123 3615.005 361
  121.0388 109.181 11
  137.0221 1319.842 132
  139.0534 820.829 82
  147.0176 1373.149 137
  155.0332 1699.901 170
  157.0063 230.898 23
  157.0746 204.936 20
  165.0284 2432.379 243
  167.054 270.188 27
  168.063 326.16 33
  169.0761 493.583 49
  170.0835 116.881 12
  185.0696 412.438 41
  186.0533 219.25 22
  195.0498 412.438 41
  196.055 119.645 12
  197.0726 286.673 29
  211.0517 139.388 14
  213.0638 4857.848 485
  223.0484 4474.827 447
  224.0556 356.17 36
  225.0612 272.162 27
  226.059 482.231 48
  233.1043 134.847 13
  234.0447 178.677 18
  239.0431 615.992 62
  241.0588 10000 999
  242.0662 704.738 70
  243.0782 117.769 12
  257.0533 3323.791 332
  259.071 1001.974 100
  260.0916 114.116 11
  261.1015 289.733 29
  273.0479 313.327 31
  282.0844 109.477 11
  287.0094 322.902 32
  287.0799 798.519 80
  289.1044 347.878 35
  305.0205 261.402 26
  315.0851 1147.088 115
  317.1007 3583.416 358
  333.0966 963.376 96
  335.1088 127.739 13
  381.0629 4456.071 445
  399.0765 209.97 21
//