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MassBank Record: KO004058

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: KO004058
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-0a4i-0930000000-3817d3a71879f5a4adf0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.800 14851.5 1
  92.000 950496.0 64
  93.100 19802.0 1
  95.000 49505.0 3
  95.300 19802.0 1
  101.000 851486.0 57
  104.900 34653.5 2
  108.200 1594061.0 107
  111.100 9901.0 1
  119.400 410891.5 28
  137.500 34653.5 2
  142.300 569307.5 38
  142.800 14851.5 1
  147.900 29703.0 2
  156.100 14871302.0 999
  163.300 267327.0 18
  182.900 108911.0 7
  190.200 242574.5 16
  203.400 59406.0 4
  221.500 361386.5 24
  239.400 257426.0 17
  256.200 6747531.5 453
//

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