ACCESSION: MSBNK-RIKEN_ReSpect-PS049203
RECORD_TITLE: Pyridoxal hydrochrolide, Vitamin B6, Pyridoxaldehyde, PL-HCl, PL, Hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde, 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde; 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, P9130.
COMMENT: PRIMe compound in-house ID H0089
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$NAME: Pyridoxal hydrochrolide
CH$NAME: Vitamin B6
CH$NAME: Pyridoxaldehyde
CH$NAME: PL-HCl
CH$NAME: PL
CH$NAME: Hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde
CH$NAME: 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₈H₉NO₃
CH$EXACT_MASS: 167.164
CH$SMILES: CC1=NC=C(C(=C1O)C=O)CO
CH$IUPAC: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
CH$LINK: CAS 66-72-8
CH$LINK: KEGG C00250
CH$LINK: PUBCHEM CID:1050
CH$LINK: INCHIKEY RADKZDMFGJYCBB-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 168.17

PK$SPLASH: splash10-0udi-3900000000-a290018d231972c87914
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0 5233.0 48
  66.0 4412.0 40
  67.0 12311.0 113
  93.0 4888.0 45
  94.0 30761.0 281
  106.0 7059.0 65
  122.0 10100.0 92
  148.0 7599.0 70
  149.0 27312.0 250
  150.0 109198.0 999
  168.0 6516.0 60
//