ACCESSION: MSBNK-EPA-ENTACT_AGILENT000403
RECORD_TITLE: Thiamine thiozole; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Thiamine thiozole
CH$NAME: DTXSID3044382
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₉NOS
CH$EXACT_MASS: 143.0404846468
CH$SMILES: CC1N=CSC=1CCO
CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
CH$LINK: CAS 137-00-8
CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1136

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 144.0477610985
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03dl-1900000000-a6f0a52e8621a040684b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.054227 1.287155 12
  58.994997 1.266575 12
  65.038577 4.666644 46
  70.994997 2.087484 20
  72.002822 1.631931 16
  73.010647 1.189129 11
  80.049476 2.720641 27
  85.010647 1.97343 19
  86.018472 1.690015 16
  98.005896 1.730283 17
  99.026297 5.799092 57
  112.021546 8.206072 81
  113.029371 99.999999 999
  114.037196 3.182801 31
  126.037196 32.46366 324
  144.047761 55.743224 556
//