ACCESSION: MSBNK-Keio_Univ-KO004060
RECORD_TITLE: Sulfathiazole; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 256
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-9600000000-56dd863571d7db9713e2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.000 34653.5 3
  58.800 24752.5 2
  64.900 797030.5 79
  69.100 44554.5 4
  73.100 64356.5 6
  80.000 227723.0 23
  85.400 29703.0 3
  90.900 252475.5 25
  92.100 10029713.0 999
  95.000 54455.5 5
  98.100 29703.0 3
  101.300 767327.5 76
  105.300 74257.5 7
  108.100 6099016.0 607
  109.300 34653.5 3
  110.000 163366.5 16
  119.300 163366.5 16
  136.800 19802.0 2
  139.900 19802.0 2
  142.400 247525.0 25
  145.900 9901.0 1
  156.100 391089.5 39
  178.500 14851.5 1
  190.500 29703.0 3
//