MassBank Record: MSBNK-RIKEN_ReSpect-PS076405
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
//