ACCESSION: MSBNK-RIKEN-PR100608
RECORD_TITLE: Thiamine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Thiamine
CH$NAME: Vitamin B1
CH$NAME: Thiamin
CH$NAME: Aneurine
CH$NAME: Betaxin
CH$NAME: Bethiazine
CH$NAME: Eskapen
CH$NAME: Thiadoxine
CH$NAME: Vinothiam
CH$NAME: Vitaneuron
CH$COMPOUND_CLASS: Thiamine
CH$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 70-16-6
CH$LINK: CHEMSPIDER 1098
CH$LINK: KAPPAVIEW KPC01014
CH$LINK: KEGG C00378
CH$LINK: KNAPSACK C00000775
CH$LINK: PUBCHEM CID:1130
CH$LINK: INCHIKEY JZRWCGZRTZMZEH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50220251

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 264.1045
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0920000000-ca80ef6513c61be5b5e9
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  147.0690 88.11 999
  148.0706 60.69 688
  233.0855 9.034 102
  234.0926 18.08 205
  264.1045 6.804 77
//