ACCESSION: MSBNK-Keio_Univ-KO004186
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0390000000-95f3ca57c95542bdc7e7
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  68.800 193069.5 1
  81.300 34653.5 1
  82.800 9901.0 1
  85.300 19802.0 1
  96.100 79208.0 1
  109.900 19802.0 1
  115.000 64356.5 1
  115.400 54455.5 1
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  122.200 125430818.5 283
  130.100 59406.0 1
  131.000 69307.0 1
  144.100 34539638.5 78
  146.800 99010.0 1
  152.000 14851.5 1
  156.200 34653.5 1
  165.400 54455.5 1
  169.400 94059.5 1
  170.200 69307.0 1
  182.800 19802.0 1
  184.500 49505.0 1
  186.800 64356.5 1
  187.300 14851.5 1
  188.800 49505.0 1
  190.200 29703.0 1
  191.300 89109.0 1
  196.300 14851.5 1
  197.300 277228.0 1
  198.400 69307.0 1
  203.100 39604.0 1
  205.300 74257.5 1
  212.100 49505.0 1
  215.200 94059.5 1
  216.200 500000.5 1
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  229.000 54455.5 1
  230.700 103960.5 1
  233.300 198020.0 1
  235.400 39604.0 1
  247.500 163366.5 1
  248.500 638614.5 1
  265.300 443386582.0 999
//