ACCESSION: MSBNK-Keio_Univ-KO009252
RECORD_TITLE: Sulfathiazole; LC-ESI-IT; MS3; m/z: 256/156; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009251

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.45

MS$FOCUSED_ION: PRECURSOR_M/Z 256/156
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-3900000000-a08242715a89202c9899
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.2 297.40 1
  58.2 15.68 1
  65.1 3388.24 11
  67.1 31.32 1
  68.2 537.85 2
  71.3 335.83 1
  78.0 183.78 1
  79.1 71.97 1
  80.1 556.20 2
  81.0 49.53 1
  82.1 201.39 1
  85.8 255.87 1
  92.1 135655.88 448
  93.0 347.69 1
  96.1 305.32 1
  108.1 302448.42 999
  108.7 156.78 1
  110.1 7325.68 24
  111.1 116.94 1
  113.1 1906.44 6
  114.1 435.54 1
  124.7 73.93 1
  135.1 38.05 1
  140.0 144.67 1
  149.0 1202.63 4
  150.0 185.76 1
  156.0 6112.59 20
  157.0 425.37 1
  171.1 32.20 1
  174.0 3382.59 11
  187.1 393.29 1
  201.1 537.35 2
  204.2 315.79 1
  211.1 16.16 1
  221.2 32.73 1
  241.2 44.76 1
  250.0 869.09 3
  260.1 377.71 1
  260.9 395.92 1
  262.2 17.40 1
  268.0 90.69 1
  269.1 42.33 1
  279.0 37.08 1
  282.9 47.77 1
  285.1 113.10 1
  304.2 134.89 1
//