ACCESSION: MSBNK-Keio_Univ-KO001854
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 254
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4j-7900000000-b7781621336d485b51d5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.100 29703.0 4
  46.100 133663.5 16
  64.300 361386.5 44
  64.800 84158.5 10
  70.900 39604.0 5
  78.800 1069308.0 130
  92.000 702971.0 85
  92.800 34653.5 4
  98.100 4653470.0 565
  107.700 74257.5 9
  130.200 183168.5 22
  155.900 8227731.0 999
  185.600 54455.5 7
  186.200 34653.5 4
  190.600 34653.5 4
  254.500 123762.5 15
//