ACCESSION: MSBNK-RIKEN_ReSpect-PT203500
RECORD_TITLE: Bethiazine, Eskapen, Vitamin B1, Vitaneuron, Thiamin, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol, Aneurine hydrochloride, Betaxin, THD, Thiadoxine, Thiamine hydrochloride, Vinothiam; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Bethiazine
CH$NAME: Eskapen
CH$NAME: Vitamin B1
CH$NAME: Vitaneuron
CH$NAME: Thiamin
CH$NAME: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
CH$NAME: Aneurine hydrochloride
CH$NAME: Betaxin
CH$NAME: THD
CH$NAME: Thiadoxine
CH$NAME: Thiamine hydrochloride
CH$NAME: Vinothiam
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₁₂H₁₇N₄OS⁺
CH$EXACT_MASS: 265.36
CH$SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
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: INCHIKEY JZRWCGZRTZMZEH-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-0002-0920000000-ca80ef6513c61be5b5e9
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  147.069 88.11 999
  148.0706 60.69 688
  233.0855 9.034 102
  234.0926 18.08 205
  264.1045 6.804 77
//