ACCESSION: MSBNK-Keio_Univ-KO009251
RECORD_TITLE: Sulfathiazole; LC-ESI-IT; MS2; m/z: 256; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S079

CH$NAME: Sulfathiazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉N₃O₂S₂
CH$EXACT_MASS: 255.01362
CH$SMILES: Nc(c2)ccc(c2)S(=O)(=O)Nc(n1)scc1
CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
CH$LINK: CAS 72-14-0
CH$LINK: KEGG C11169
CH$LINK: NIKKAJI J1.425G
CH$LINK: PUBCHEM SID:13351
CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8026068

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 256
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0900000000-f577c37bf9009f56b5a3
PK$ANNOTATION: m/z struct. num formula mass
  92.1 1 1 C6H6N 92.05002
  156.0 1 1 C6H6NO2S 156.01192
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  55.2 510.92 1
  68.2 1560.93 1
  74.0 465.96 1
  78.1 564.59 1
  79.2 656.04 1
  80.1 4108.58 2
  83.1 263.69 1
  84.0 953.64 1
  84.7 84.96 1
  92.1 163578.12 60
  93.0 1629.14 1
  94.1 6632.61 2
  95.0 3061.47 1
  96.1 398.52 1
  97.1 640.23 1
  99.0 1831.40 1
  100.0 154.94 1
  101.0 33859.17 12
  105.1 362.71 1
  108.1 376823.16 138
  108.9 2473.74 1
  110.1 12779.10 5
  111.0 412.03 1
  117.0 396.43 1
  124.9 620.63 1
  133.1 88.58 1
  135.0 1117.77 1
  140.0 2098.39 1
  148.1 147.12 1
  149.1 577.37 1
  149.8 2561.29 1
  155.2 3287.66 1
  156.0 2732166.29 999
  157.0 6809.30 2
  162.9 32646.06 12
  166.9 87.01 1
  167.9 129.15 1
  174.0 11672.30 4
  175.1 646.95 1
  177.1 241.20 1
  179.9 65.67 1
  181.1 362.76 1
  190.0 46851.37 17
  191.0 261.55 1
  191.9 6715.55 2
  195.9 1722.06 1
  196.9 4500.80 2
  197.8 2824.88 1
  205.9 1188.24 1
  219.9 117.86 1
  220.9 1011.20 1
  229.1 270.20 1
  237.1 696.22 1
  238.0 5327.52 2
  248.9 124.18 1
  250.0 266.84 1
  256.0 36646.01 13
  261.1 924.52 1
  274.8 193.05 1
//