ACCESSION: MSBNK-Keio_Univ-KO009294
RECORD_TITLE: Thiamine; LC-ESI-IT; MS2; m/z: 265; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

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

PK$SPLASH: splash10-00di-0900000000-c22d0fe35bf57449634f
PK$ANNOTATION: m/z struct. num formula mass
  122.1 1 1 C6H8N3 122.07182
  144.1 1 1 C6H10NOS 144.04831
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  79.9 1018.63 1
  81.1 42943.37 20
  82.2 609.80 1
  85.1 3590.06 2
  86.2 285.19 1
  93.0 207.34 1
  95.0 67.34 1
  98.0 558.90 1
  99.1 254.43 1
  100.2 712.57 1
  105.1 782.64 1
  107.0 160.18 1
  110.1 8334.19 4
  112.1 1022.64 1
  113.0 3476.67 2
  114.1 487.91 1
  115.0 318.60 1
  117.0 804.78 1
  121.4 2631.21 1
  122.1 2148174.88 999
  122.9 1812.97 1
  126.0 19667.99 9
  131.1 9482.67 4
  138.0 592.72 1
  140.8 199.91 1
  144.1 1053911.37 490
  144.9 410.35 1
  146.3 119.88 1
  147.1 587.15 1
  152.1 911.64 1
  156.0 38658.20 18
  156.8 439.88 1
  157.7 586.88 1
  158.7 1210.33 1
  161.1 459.06 1
  162.3 2487.14 1
  163.0 129.21 1
  165.1 138.98 1
  166.3 381.07 1
  167.1 784.17 1
  175.1 1922.54 1
  181.2 206.61 1
  185.1 203.86 1
  188.1 351.15 1
  189.2 1101.43 1
  190.9 586.19 1
  205.1 272.31 1
  206.3 158.03 1
  207.2 754.70 1
  209.2 247.04 1
  221.1 731.57 1
  222.2 264.45 1
  224.1 702.21 1
  229.2 691.54 1
  233.2 1057.93 1
  235.1 156.28 1
  242.1 108.97 1
  247.3 1864.66 1
  248.1 1846.39 1
  264.2 232.54 1
  265.1 109535.53 51
  266.1 936.36 1
//