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MassBank Record: MSBNK-RIKEN_ReSpect-PS076405

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: MSBNK-RIKEN_ReSpect-PS076405
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 50

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

PK$SPLASH: splash10-0005-9000000000-e07eacd3dabd144baf9b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  38.0 2427.0 57
  39.0 4440.0 105
  40.0 8751.0 207
  41.0 14638.0 346
  78.0 2703.0 64
  87.0 2678.0 63
  89.0 1413.0 33
  91.0 1544.0 36
  92.0 4874.0 115
  93.0 4915.0 116
  94.0 5046.0 119
  95.0 19905.0 470
  96.0 42325.0 999
  97.0 6625.0 156
  98.0 2306.0 54
  99.0 1833.0 43
//

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