ACCESSION: MSBNK-RIKEN_ReSpect-PS049108
RECORD_TITLE: Pidopidon, Pyridoxal-5P, PLP, Pyridoxal-5'-phosphate hydrate , Codecarboxylase, 3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde, Hairoxal, Pyridoxal 5-phosphate, Pyromijin; 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 SIGMA, P9255.
COMMENT: PRIMe compound in-house ID H0088
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: Pyridoxal-5'-phosphate hydrate
CH$NAME: Codecarboxylase
CH$NAME: 3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde
CH$NAME: Hairoxal
CH$NAME: Pyridoxal 5-phosphate
CH$NAME: Pyromijin
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 246.19

PK$SPLASH: splash10-0002-9000000000-fc9ad20b026dc4f896b7
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
97.0 105010.0 999
//