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MassBank Record: PS008001

2-Oxopyridine, 2-Pyridinol, 2-Hydroxypyridine, 2(1H)-Pyridone; LC-ESI-QQ; MS2

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

ACCESSION: PS008001
RECORD_TITLE: 2-Oxopyridine, 2-Pyridinol, 2-Hydroxypyridine, 2(1H)-Pyridone; 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 Aldrich, H56800.
COMMENT: PRIMe compound in-house ID 80
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$NAME: 2-Oxopyridine
CH$NAME: 2-Pyridinol
CH$NAME: 2-Hydroxypyridine
CH$NAME: 2(1H)-Pyridone
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Pyridine
CH$FORMULA: C5H5NO
CH$EXACT_MASS: 95.101
CH$SMILES: C1=CC(=O)NC=C1
CH$IUPAC: InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
CH$LINK: CAS 142-08-5
CH$LINK: KEGG C02502
CH$LINK: PUBCHEM CID:8871
CH$LINK: INCHIKEY UBQKCCHYAOITMY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2051716

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$SPLASH: splash10-0002-9000000000-62608929b12a3cc25062
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  95.0 321501.0 81
  96.0 3986166.0 999
//

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