ACCESSION: MSBNK-Keio_Univ-KO001856
RECORD_TITLE: Sulfathiazole; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01ot-9000000000-a27aed083057f42e702f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  46.100 64356.5 40
  63.900 1371288.5 862
  65.000 569307.5 358
  71.000 108911.0 68
  78.800 613862.0 386
  92.300 579208.5 364
  97.900 1589110.5 999
  108.300 34653.5 22
  156.400 148515.0 93
//