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MassBank Record: KO004189

Thiamine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004189
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00e9-4900000000-ad4d4779d76b9edb7ec5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  38.900 59406.0 1
  42.200 1806932.5 15
  54.100 495050.0 4
  55.900 14851.5 1
  64.800 49505.0 1
  65.600 14851.5 1
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  78.100 89109.0 1
  80.200 5668322.5 47
  81.200 64381252.5 536
  82.400 84158.5 1
  85.200 207921.0 2
  86.000 29703.0 1
  92.300 79208.0 1
  93.100 202970.5 2
  95.200 960397.0 8
  96.200 44554.5 1
  96.900 44554.5 1
  98.000 123762.5 1
  99.200 400990.5 3
  105.100 128713.0 1
  108.800 19802.0 1
  113.200 4871292.0 41
  113.800 539604.5 4
  121.300 148515.0 1
  122.200 119925862.5 999
  123.300 89109.0 1
  124.100 29703.0 1
  126.200 3950499.0 33
  130.500 29703.0 1
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  164.300 14851.5 1
//

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