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MassBank Record: KO001853

Sulfathiazole; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001853
RECORD_TITLE: Sulfathiazole; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0pb9-4980000000-f023f391d35f708b88c6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  46.000 74257.5 8
  79.200 881189.0 97
  93.000 99010.0 11
  97.100 138614.0 15
  98.000 3306934.0 364
  113.900 69307.0 8
  130.100 316832.0 35
  151.000 9901.0 1
  156.200 9069316.0 999
  171.400 24752.5 3
  185.800 163366.5 18
  190.000 183168.5 20
  218.200 331683.5 37
  254.400 8851494.0 975
//

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