MassBank Record: MSBNK-Keio_Univ-KO001934
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:3668
CH$LINK: INCHIKEY
JZRWCGZRTZMZEH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50220251
AC$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
//