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MassBank Record: PS076401

3-Pyridinol, 3-Pyridyl alcohol, 3-Oxopyridine, 3-Pyridone, beta-Oxypyridine, Pyridin-3-ol, 3-Hydroxypyridine; LC-ESI-QQ; MS2

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

ACCESSION: PS076401
RECORD_TITLE: 3-Pyridinol, 3-Pyridyl alcohol, 3-Oxopyridine, 3-Pyridone, beta-Oxypyridine, Pyridin-3-ol, 3-Hydroxypyridine; 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, 080-01681 .
COMMENT: PRIMe compound in-house ID S0171
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$NAME: 3-Pyridinol
CH$NAME: 3-Pyridyl alcohol
CH$NAME: 3-Oxopyridine
CH$NAME: 3-Pyridone
CH$NAME: beta-Oxypyridine
CH$NAME: Pyridin-3-ol
CH$NAME: 3-Hydroxypyridine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Pyridine
CH$FORMULA: C5H5NO
CH$EXACT_MASS: 95.101
CH$SMILES: C1=CC(=CN=C1)O
CH$IUPAC: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
CH$LINK: CAS 109-00-2
CH$LINK: PUBCHEM CID:7971
CH$LINK: INCHIKEY GRFNBEZIAWKNCO-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 96.05

PK$SPLASH: splash10-0002-9000000000-6f59dbd5fc29d50dedc5
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  95.0 245612.0 38
  96.0 6378299.0 999
//

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