MassBank Record: MSBNK-Keio_Univ-KO001936
ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM
SID:3668
CH$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 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
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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
//