MassBank Record: KO001935



 Thiamine; LC-ESI-QQ; MS2; CE:30 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001935
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 263 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-0002-0900000000-4d9113fdc633fb1ccbb5 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 36.900 64356.5 1 57.000 24752.5 1 59.100 351485.5 5 60.900 14851.5 1 82.900 44554.5 1 86.900 267327.0 4 88.400 14851.5 1 92.900 34653.5 1 95.300 108911.0 2 99.200 49505.0 1 108.700 29703.0 1 110.900 128713.0 2 112.300 138614.0 2 119.800 108911.0 2 121.600 14851.5 1 126.700 19802.0 1 128.700 9901.0 1 131.900 128713.0 2 137.400 79208.0 1 144.600 44554.5 1 145.400 59406.0 1 147.100 70193139.5 999 148.800 14851.5 1 162.800 19802.0 1 171.300 584159.0 8 177.500 14851.5 1 179.000 14851.5 1 199.300 39604.0 1 233.000 277228.0 4 //