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MassBank Record: PT102623

Isonicotinic acid, INA, 4-Carboxypyridine, 4-Pyridinecarboxylic Acid, 4-Picolinic acid, pyridine-4-carboxylic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT102623
RECORD_TITLE: Isonicotinic acid, INA, 4-Carboxypyridine, 4-Pyridinecarboxylic Acid, 4-Picolinic acid, pyridine-4-carboxylic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Isonicotinic acid
CH$NAME: INA
CH$NAME: 4-Carboxypyridine
CH$NAME: 4-Pyridinecarboxylic Acid
CH$NAME: 4-Picolinic acid
CH$NAME: pyridine-4-carboxylic 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: INCHIKEY TWBYWOBDOCUKOW-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 124.03983

PK$SPLASH: splash10-003s-9100000000-187ccf119a0f683d93d0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.035 50.15 240
  79.0419 86.94 416
  80.0498 208.6 999
  96.0452 123.1 590
  124.0398 93.25 447
//

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