ACCESSION: MSBNK-Keio_Univ-KO004059
RECORD_TITLE: Sulfathiazole; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0a4l-5900000000-de5d143210a83861101f
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  42.800 14851.5 2
  56.800 44554.5 5
  65.200 44554.5 5
  68.800 14851.5 2
  73.100 49505.0 5
  81.300 34653.5 4
  83.000 34653.5 4
  88.200 34653.5 4
  91.000 44554.5 5
  92.100 9044563.5 999
  93.200 44554.5 5
  94.000 39604.0 4
  95.000 64356.5 7
  99.200 54455.5 6
  100.900 1331684.5 147
  105.000 103960.5 11
  108.100 7955453.5 879
  110.400 108911.0 12
  119.100 326733.0 36
  121.400 44554.5 5
  136.700 14851.5 2
  137.300 14851.5 2
  140.000 34653.5 4
  142.100 410891.5 45
  142.900 24752.5 3
  154.100 14851.5 2
  156.200 5346540.0 591
  163.100 89109.0 10
  182.300 44554.5 5
  190.400 69307.0 8
  193.600 24752.5 3
  203.500 9901.0 1
  221.200 173267.5 19
//