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MassBank Record: KO009253

Sulfathiazole; LC-ESI-IT; MS3; m/z: 256/108; [M+H]+

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

ACCESSION: KO009253
RECORD_TITLE: Sulfathiazole; LC-ESI-IT; MS3; m/z: 256/108; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S079
COMMENT: [MS2] KO009251

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 256/108
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0900000000-fe7ff903cdd7b43d7e62
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.2 10.69 10
  71.2 2.84 3
  80.1 105.08 101
  88.0 1.46 1
  108.1 1035.20 999
  109.1 84.05 81
  133.0 8.07 8
  167.1 7.76 7
  171.1 4.61 4
  175.1 2.38 2
  187.1 6.92 7
  188.1 5.61 5
//

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