ACCESSION: MSBNK-Keio_Univ-KO009296
RECORD_TITLE: Thiamine; LC-ESI-IT; MS3; m/z: 265/122; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T056
COMMENT: [MS2] KO009294

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 265/122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-9000000000-35bc744495a2570a565f
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  54.2 50.92 7
  59.2 2.54 1
  63.1 4.31 1
  69.2 8.46 1
  80.2 161.77 23
  81.1 7166.19 999
  82.1 18.31 3
  84.7 1.00 1
  95.1 51.38 7
  105.1 2.00 1
  114.1 10.15 1
  122.1 414.51 58
  123.1 3.54 1
  156.2 12.61 2
  167.2 27.61 4
  186.2 9.62 1
  187.4 2.46 1
  189.1 0.92 1
  198.1 5.08 1
  209.1 3.85 1
  211.1 4.38 1
  221.1 11.23 2
  235.2 3.46 1
  236.1 5.00 1
  237.2 1.69 1
  257.1 3.23 1
  259.0 8.08 1
  272.2 1.85 1
  284.4 6.38 1
  295.2 4.39 1
  296.1 1.85 1
  300.2 2.23 1
  308.2 17.23 2
  309.1 1.85 1
  316.4 6.31 1
//