ACCESSION: MSBNK-Keio_Univ-KO001937
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:50 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 263
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-

PK$SPLASH: splash10-0002-1900000000-773912c9f325c419c77d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  33.000 59406.0 5
  36.900 34653.5 3
  39.800 24752.5 2
  59.100 301980.5 26
  67.300 44554.5 4
  77.100 99010.0 8
  78.000 24752.5 2
  79.100 495050.0 42
  85.200 49505.0 4
  90.700 39604.0 3
  93.300 886139.5 75
  99.900 74257.5 6
  104.200 282178.5 24
  105.000 371287.5 32
  105.800 59406.0 5
  107.500 59406.0 5
  118.000 282178.5 24
  120.200 811882.0 69
  123.000 34653.5 3
  132.200 524753.0 45
  145.000 450495.5 38
  147.000 11762388.0 999
  162.700 39604.0 3
//