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MassBank Record: PS026204

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: PS026204
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 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 124.08

PK$SPLASH: splash10-0fh9-9100000000-1ca118e55f42eeccbb9d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0 1967.0 49
  51.0 1623.0 40
  52.0 7776.0 194
  53.0 21937.0 546
  78.0 13428.0 334
  79.0 17901.0 446
  80.0 40138.0 999
  95.0 2678.0 67
  96.0 14649.0 365
  122.0 1231.0 31
  123.0 7295.0 182
  124.0 13932.0 347
  125.0 1246.0 31
//

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