MassBank Record: KO001933



 Thiamine; LC-ESI-QQ; MS2; CE:10 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001933
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:10 V; [M-2H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T056

CH$NAME: Thiamine CH$NAME: Aneurin CH$NAME: Antiberiberi factor CH$NAME: Vitamin B1 CH$NAME: Thiamin CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H17N4OS CH$EXACT_MASS: 265.11231 CH$SMILES: OCCc(s2)c(C)[n+1](c2)Cc(c1)c(N)nc(C)n1 CH$IUPAC: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 CH$LINK: CAS 59-43-8 CH$LINK: CHEBI 18385 CH$LINK: KEGG C00378 CH$LINK: NIKKAJI J203.781E CH$LINK: PUBCHEM SID:3668
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 263 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-03di-0090000000-872150be83cbd75d8ecf PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 37.200 64356.5 1 58.900 202970.5 2 94.600 64356.5 1 126.500 9901.0 1 141.300 128713.0 1 144.900 34653.5 1 147.100 1782180.0 17 153.100 34653.5 1 165.200 84158.5 1 171.000 1455447.0 14 181.500 19802.0 1 185.700 24752.5 1 186.900 44554.5 1 199.200 49505.0 1 201.600 24752.5 1 203.100 123762.5 1 203.700 14851.5 1 217.000 14851.5 1 219.000 118812.0 1 231.000 94059.5 1 233.200 28945573.5 283 245.200 34653.5 1 263.100 102257528.0 999 //