ACCESSION: MSBNK-Keio_Univ-KO004188
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-0900000000-ebb16d4f204f291b9a3a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  38.700 54455.5 1
  42.200 79208.0 1
  69.300 287129.0 1
  72.800 19802.0 1
  77.800 14851.5 1
  80.000 1420793.5 5
  81.000 20326753.0 71
  82.700 34653.5 1
  84.400 34653.5 1
  84.900 84158.5 1
  85.400 14851.5 1
  87.500 24752.5 1
  95.100 326733.0 1
  95.900 69307.0 1
  105.100 64356.5 1
  109.000 59406.0 1
  113.200 539604.5 2
  113.900 64356.5 1
  119.000 34653.5 1
  121.000 123762.5 1
  122.200 286465633.0 999
  123.200 168317.0 1
  124.000 49505.0 1
  125.900 930694.0 3
  130.300 64356.5 1
  137.400 24752.5 1
  139.000 39604.0 1
  142.900 64356.5 1
  144.200 57519859.5 201
  146.900 19802.0 1
  151.900 34653.5 1
  154.900 29703.0 1
  156.200 103960.5 1
  166.400 29703.0 1
  189.600 9901.0 1
  220.100 14851.5 1
  230.200 19802.0 1
  234.500 19802.0 1
//