ACCESSION: MSBNK-Keio_Univ-KO009295
RECORD_TITLE: Thiamine; LC-ESI-IT; MS3; m/z: 265/144; [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 0.60/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 265/144
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-002b-0900000000-f002ed395e046dd16a08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.1 14.13 31
  81.2 11.90 26
  85.1 20.14 44
  98.0 16.07 35
  99.1 2.31 5
  102.0 5.76 13
  113.1 53.80 118
  114.1 54.39 120
  115.9 7.07 16
  126.1 262.12 577
  127.0 32.28 71
  133.0 2.69 6
  144.1 1.00 2
  145.1 453.86 999
  175.1 2.23 5
  187.1 46.04 101
  188.1 3.23 7
  260.2 0.92 2
  314.2 5.84 13
//