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MassBank Record: KO004057

Sulfathiazole; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004057
RECORD_TITLE: Sulfathiazole; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-0090000000-cc86c80d75169a2b4e87
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  76.000 19802.0 1
  96.100 24752.5 1
  104.000 64356.5 1
  108.300 34653.5 1
  118.900 84158.5 2
  142.100 529703.5 12
  143.400 44554.5 1
  156.000 1059407.0 25
  164.000 69307.0 2
  181.200 44554.5 1
  183.100 202970.5 5
  185.900 29703.0 1
  197.000 39604.0 1
  197.500 74257.5 2
  221.500 272277.5 6
  224.200 143564.5 3
  226.100 19802.0 1
  238.300 49505.0 1
  239.400 1851487.0 43
  256.300 42930736.0 999
//

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