MassBank Record: MSBNK-EPA-ENTACT_AGILENT000403
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
//