ACCESSION: PR100155
RECORD_TITLE: Isonicotinic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2011.05.06 (Created 2009.09.10)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Isonicotinic acid
CH$NAME: INA
CH$NAME: 4-Picolinic acid
CH$NAME: 4-Pyridinecarboxylic Acid
CH$NAME: 4-Carboxypyridine
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C6H5NO2
CH$EXACT_MASS: 123.03203
CH$SMILES: OC(=O)c(c1)ccnc1
CH$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: CHEMSPIDER 5709
CH$LINK: KEGG C07446
CH$LINK: PUBCHEM CID:5922
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 124.03983
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  80.0519 680.2 254
  96.0469 573.2 214
  124.0398 2674 999
