MassBank Record: MSBNK-Keio_Univ-KO001935
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:3668
CH$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 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
//