ACCESSION: MSBNK-RIKEN_ReSpect-PS033207
RECORD_TITLE: Gravidox, Vitamin B6, Adermine, 5-Hydroxy-6-methyl-3,4-pyridinedimethanol, Pyridoxol, Hydoxin, Naturetime B6, -Hydroxy-4,5-dimethylol-alpha-picoline, 2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridine, Pyridoxine, Pyroxin, Pridoxine; 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, P5669.
COMMENT: PRIMe compound in-house ID 332
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$NAME: Gravidox
CH$NAME: Vitamin B6
CH$NAME: Adermine
CH$NAME: 5-Hydroxy-6-methyl-3,4-pyridinedimethanol
CH$NAME: Pyridoxol
CH$NAME: Hydoxin
CH$NAME: Naturetime B6
CH$NAME: -Hydroxy-4,5-dimethylol-alpha-picoline
CH$NAME: 2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridine
CH$NAME: Pyridoxine
CH$NAME: Pyroxin
CH$NAME: Pridoxine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₈H₁₁NO₃
CH$EXACT_MASS: 169.18
CH$SMILES: CC1=NC=C(C(=C1O)CO)CO
CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
CH$LINK: CAS 65-23-6
CH$LINK: KEGG C00314
CH$LINK: PUBCHEM CID:1054
CH$LINK: INCHIKEY LXNHXLLTXMVWPM-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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 168.14

PK$SPLASH: splash10-014i-0900000000-6a90ede318132382ba26
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
167.0 7187.0 74
168.0 97437.0 999
//