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MassBank Record: MSBNK-RIKEN_ReSpect-PS074104

4-Hydroxypyridine, 4-Pyridinol, 4-Pyridone, pyridin-4-ol, gamma-Oxypyridine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS074104
RECORD_TITLE: 4-Hydroxypyridine, 4-Pyridinol, 4-Pyridone, pyridin-4-ol, gamma-Oxypyridine; 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, 087-02791 .
COMMENT: PRIMe compound in-house ID S0139
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$NAME: 4-Hydroxypyridine
CH$NAME: 4-Pyridinol
CH$NAME: 4-Pyridone
CH$NAME: pyridin-4-ol
CH$NAME: gamma-Oxypyridine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Pyridine
CH$FORMULA: C5H5NO
CH$EXACT_MASS: 95.101
CH$SMILES: C1=CNC=CC1=O
CH$IUPAC: InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
CH$LINK: CAS 626-64-2
CH$LINK: PUBCHEM CID:12290
CH$LINK: INCHIKEY GCNTZFIIOFTKIY-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 40

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

PK$SPLASH: splash10-0002-9000000000-631d706a91f7171f8635
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  27.0 2611.0 39
  38.0 2379.0 36
  39.0 3955.0 60
  41.0 31860.0 480
  44.0 2397.0 36
  78.0 3098.0 47
  95.0 27313.0 412
  96.0 66300.0 999
//

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