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MassBank Record: PS062002

Pidopidon, Pyridoxal-5P, PLP, Codecarboxylase, 3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde, Hairoxal, Pyridoxal 5-phosphate, Pyromijin, Pyridoxal-5'-phosphate monohydrate ; LC-ESI-QQ; MS2

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

ACCESSION: PS062002
RECORD_TITLE: Pidopidon, Pyridoxal-5P, PLP, Codecarboxylase, 3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde, Hairoxal, Pyridoxal 5-phosphate, Pyromijin, Pyridoxal-5'-phosphate monohydrate ; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako/Alexis, 575-31811/460-011-G005.
COMMENT: PRIMe compound in-house ID S0002
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Pidopidon
CH$NAME: Pyridoxal-5P
CH$NAME: PLP
CH$NAME: Codecarboxylase
CH$NAME: 3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde
CH$NAME: Hairoxal
CH$NAME: Pyridoxal 5-phosphate
CH$NAME: Pyromijin
CH$NAME: Pyridoxal-5'-phosphate monohydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C8H10NO6P
CH$EXACT_MASS: 247.145
CH$SMILES: CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O
CH$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: KEGG C00018
CH$LINK: PUBCHEM CID:1051
CH$LINK: INCHIKEY NGVDGCNFYWLIFO-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 248.22

PK$SPLASH: splash10-0f6t-0890000000-40a10edcdfcf3fee8cd8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  149.0 3215.0 44
  150.0 72884.0 999
  247.0 20446.0 280
  248.0 55841.0 765
//

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