ACCESSION: MSBNK-EPA-ENTACT_AGILENT000404
RECORD_TITLE: Thiamine thiozole; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-03di-9500000000-d5e405a81b3207f2f384
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  39.022927 3.845243 38
  41.038577 3.347573 33
  42.033826 18.533477 185
  43.041651 2.104026 21
  44.979347 14.898934 148
  46.994997 1.776989 17
  51.022927 1.41778 14
  53.038577 11.979559 119
  54.033826 5.103628 50
  55.041651 9.690915 96
  55.054227 5.94983 59
  58.994997 9.996782 99
  65.038577 15.378285 153
  68.049476 6.181068 61
  68.979347 1.461577 14
  69.057301 4.10962 41
  69.987172 1.075846 10
  70.994997 60.525001 604
  72.002822 14.274376 142
  78.033826 5.20713 52
  79.041651 1.357322 13
  80.049476 22.60907 225
  81.057301 1.290778 12
  84.002822 2.128319 21
  85.010647 27.660221 276
  86.005896 1.34975 13
  86.018472 7.604733 75
  96.002822 1.783828 17
  97.010647 2.57002 25
  98.005896 5.3783 53
  99.026297 3.019167 30
  112.021546 99.999998 999
  113.029371 59.52491 594
  126.037196 3.781337 37
//