ACCESSION: MSBNK-Keio_Univ-KO004190
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9600000000-c2e5c7c9870f8f37862a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  29.700 34653.5 1
  39.100 178218.0 4
  42.200 3940598.0 90
  51.900 118812.0 3
  53.600 34653.5 1
  54.200 1504952.0 34
  54.800 49505.0 1
  65.100 202970.5 5
  67.800 29703.0 1
  68.000 69307.0 2
  69.000 143564.5 3
  73.000 178218.0 4
  78.100 153465.5 3
  78.300 54455.5 1
  80.200 5737629.5 131
  81.100 43821826.0 999
  85.400 272277.5 6
  87.000 94059.5 2
  93.300 202970.5 5
  95.100 717822.5 16
  96.200 34653.5 1
  97.300 89109.0 2
  98.100 193069.5 4
  99.000 574258.0 13
  105.000 84158.5 2
  112.300 381188.5 9
  113.300 9113870.5 208
  114.200 440594.5 10
  121.400 94059.5 2
  122.300 20183188.5 460
  126.200 3653469.0 83
  129.800 24752.5 1
  144.200 7608918.5 173
//