MassBank Record: KO001936



 Thiamine; LC-ESI-QQ; MS2; CE:40 V; [M-2H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001936
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 263 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$SPLASH: splash10-0002-0900000000-4a8016299623af0c3027 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 33.300 44554.5 1 37.100 69307.0 2 57.500 39604.0 1 59.000 311881.5 8 73.300 64356.5 2 76.500 24752.5 1 78.400 89109.0 2 81.000 29703.0 1 83.000 9901.0 1 85.200 19802.0 1 87.300 123762.5 3 88.800 14851.5 1 93.300 321782.5 8 95.200 49505.0 1 99.800 94059.5 2 104.200 138614.0 4 105.000 242574.5 6 106.900 39604.0 1 110.900 84158.5 2 112.200 49505.0 1 118.200 123762.5 3 119.900 797030.5 21 121.400 19802.0 1 122.800 14851.5 1 132.100 306931.0 8 136.000 29703.0 1 137.400 14851.5 1 145.000 391089.5 10 146.500 742575.0 19 147.100 38178256.0 999 160.200 9901.0 1 163.600 24752.5 1 171.000 103960.5 3 176.000 19802.0 1 190.400 19802.0 1 197.200 19802.0 1 //