MassBank Record: KO001934



 Thiamine; LC-ESI-QQ; MS2; CE:20 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001934
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 263 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-0002-0930000000-ecf71c75bdea859139d5 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 37.300 99010.0 2 44.700 19802.0 1 59.100 400990.5 6 83.100 29703.0 1 85.300 29703.0 1 87.000 306931.0 5 95.100 69307.0 1 111.000 222772.5 3 112.300 138614.0 2 114.400 24752.5 1 131.800 14851.5 1 136.700 54455.5 1 139.800 24752.5 1 140.900 74257.5 1 144.500 39604.0 1 146.300 84158.5 1 147.100 64579272.5 999 165.300 84158.5 1 169.000 19802.0 1 171.500 1148516.0 18 175.200 14851.5 1 178.900 34653.5 1 179.500 14851.5 1 187.200 69307.0 1 195.600 19802.0 1 199.500 227723.0 4 201.200 39604.0 1 203.000 44554.5 1 216.700 29703.0 1 233.100 25737649.5 398 263.300 2227725.0 34 //