ACCESSION: MSBNK-RIKEN_ReSpect-PT203510
RECORD_TITLE: Thiamine-P, Aneurine monophosphate chloride, Thiamine monophosphate chloride dihydrate, TMP, Vitamin B1 phosphate, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate, Monophosphothiamine; 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$NAME: Thiamine-P
CH$NAME: Aneurine monophosphate chloride
CH$NAME: Thiamine monophosphate chloride dihydrate
CH$NAME: TMP
CH$NAME: Vitamin B1 phosphate
CH$NAME: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate
CH$NAME: Monophosphothiamine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₁₂H₁₈N₄O₄PS⁺
CH$EXACT_MASS: 345.341
CH$SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
CH$IUPAC: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
CH$LINK: CAS 532-40-1
CH$LINK: INCHIKEY HZSAJDVWZRBGIF-UHFFFAOYSA-O

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 343.06301

PK$SPLASH: splash10-0002-9130000000-b3c33cc1b9740612a459
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  78.9612 45.06 322
  96.9714 139.6 999
  124.0252 12.47 89
  147.069 20.67 148
  222.0038 35.07 251
  245.091 40.8 292
  343.063 4.315 31
//