ACCESSION: MSBNK-Keio_Univ-KO009254
RECORD_TITLE: Sulfathiazole; LC-ESI-IT; MS3; m/z: 256/92; [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 0.70/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 256/92
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-1900000000-dc5aef34a60d4f366d34
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.1 4.08 2
  54.3 18.00 7
  55.1 8.69 3
  65.2 464.27 180
  66.2 5.54 2
  67.1 10.23 4
  68.1 42.46 16
  69.2 7.15 3
  75.3 6.08 2
  78.1 15.77 6
  79.1 25.38 10
  80.2 9.62 4
  82.2 24.38 9
  84.1 8.15 3
  106.2 2.31 1
  107.1 2.00 1
  108.1 97.53 38
  109.1 17.69 7
  110.1 2571.90 999
  111.1 179.59 70
  112.0 25.84 10
  113.1 40.99 16
  120.0 3.15 1
  133.1 2.15 1
  133.9 2.15 1
  149.0 7.46 3
  150.0 16.46 6
  166.9 8.77 3
  184.2 10.61 4
  187.1 2.31 1
  204.0 7.69 3
  205.2 4.61 2
  219.2 6.69 3
  278.0 3.08 1
  279.9 3.08 1
//