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MassBank Record: PS026207

Isonicotinic acid, INA, 4-Carboxypyridine, 4-Pyridinecarboxylic Acid, 4-Picolinic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS026207
RECORD_TITLE: Isonicotinic acid, INA, 4-Carboxypyridine, 4-Pyridinecarboxylic Acid, 4-Picolinic acid; 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 SIGMA(Aldrich), I1137(I17508).
COMMENT: PRIMe compound in-house ID 262
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$NAME: Isonicotinic acid
CH$NAME: INA
CH$NAME: 4-Carboxypyridine
CH$NAME: 4-Pyridinecarboxylic Acid
CH$NAME: 4-Picolinic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C6H5NO2
CH$EXACT_MASS: 123.111
CH$SMILES: C1=CN=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
CH$LINK: CAS 55-22-1
CH$LINK: KEGG C07446
CH$LINK: PUBCHEM CID:5922
CH$LINK: INCHIKEY TWBYWOBDOCUKOW-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 122.05

PK$SPLASH: splash10-00di-1900000000-08cf475ae637325b1d85
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.0 18012.0 163
  121.0 10361.0 94
  122.0 110202.0 999
//

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