ACCESSION: MSBNK-RIKEN-PR100156
RECORD_TITLE: Isonicotinic acid; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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
CH$LINK: INCHIKEY TWBYWOBDOCUKOW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020757

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

PK$SPLASH: splash10-003s-9100000000-187ccf119a0f683d93d0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.0350 50.15 240
  79.0419 86.94 416
  80.0498 208.6 999
  96.0452 123.1 590
  124.0398 93.25 447
//