ACCESSION: MSBNK-RIKEN-PR100698
RECORD_TITLE: Pyridoxal 5-phosphate; 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$NAME: Pyridoxal 5'-phosphate
CH$NAME: PLP
CH$NAME: Pyridoxal-5P
CH$NAME: Codecarboxylase
CH$NAME: 3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde
CH$NAME: Pyromijin
CH$NAME: Hairoxal
CH$NAME: Pidopidon
CH$NAME: Pyridoxal 5-phosphate
CH$COMPOUND_CLASS: Thiamine
CH$FORMULA: C₈H₁₀NO₆P
CH$EXACT_MASS: 247.02457
CH$SMILES: O=Cc(c(O)1)c(cnc(C)1)COP(O)(O)=O
CH$IUPAC: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
CH$LINK: CAS 54-47-7
CH$LINK: CHEMSPIDER 1022
CH$LINK: KAPPAVIEW KPC00926
CH$LINK: KEGG C00018
CH$LINK: KNAPSACK C00007503
CH$LINK: PUBCHEM CID:1051
CH$LINK: INCHIKEY NGVDGCNFYWLIFO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4048351

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$FOCUSED_ION: PRECURSOR_M/Z 246.01677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-9000000000-2c4e243699a95e3a0f88
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.9597 246.5 709
  96.9695 347.4 999
  246.0168 46.08 133
//