MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Keio_Univ-KO004187

Thiamine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: MSBNK-Keio_Univ-KO004187
RECORD_TITLE: Thiamine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-0900000000-e079d1fc1e06396dc524
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  69.000 257426.0 1
  79.900 54455.5 1
  80.900 1371288.5 3
  85.300 19802.0 1
  90.800 9901.0 1
  95.800 69307.0 1
  99.000 19802.0 1
  100.700 39604.0 1
  104.200 29703.0 1
  104.900 99010.0 1
  112.900 44554.5 1
  114.000 39604.0 1
  114.800 74257.5 1
  116.300 64356.5 1
  119.200 44554.5 1
  120.300 34653.5 1
  122.200 394782573.0 999
  123.100 19802.0 1
  124.200 24752.5 1
  126.100 143564.5 1
  129.900 64356.5 1
  131.200 99010.0 1
  134.900 24752.5 1
  138.000 14851.5 1
  140.000 34653.5 1
  142.800 19802.0 1
  144.100 85104045.5 215
  147.200 84158.5 1
  151.600 24752.5 1
  152.200 39604.0 1
  156.200 158416.0 1
  156.900 14851.5 1
  161.500 24752.5 1
  165.000 113861.5 1
  166.200 39604.0 1
  167.200 54455.5 1
  169.200 113861.5 1
  170.500 118812.0 1
  174.600 19802.0 1
  179.200 14851.5 1
  184.200 148515.0 1
  184.700 14851.5 1
  191.100 84158.5 1
  197.100 69307.0 1
  211.900 19802.0 1
  216.100 54455.5 1
  219.800 19802.0 1
  230.200 24752.5 1
  233.300 54455.5 1
  247.400 44554.5 1
  265.200 6351491.5 16
//

Imprint Feedback
system version 2.2.7

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Hannes Bohring

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo