MassBank Record: KO003728

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Picolinic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003728
RECORD_TITLE: Picolinic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P045

CH$NAME: 2-Picolate
CH$NAME: Picolinic acid
CH$NAME: 2-Pyridinecarboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H5NO2
CH$EXACT_MASS: 123.0320300000000059981175581924617290496826171875
CH$SMILES: OC(=O)c(c1)nccc1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
CH$LINK: CAS 98-98-6
CH$LINK: CHEBI 28747
CH$LINK: COMPTOX DTXSID7031903
CH$LINK: INCHIKEY SIOXPEMLGUPBBT-UHFFFAOYSA-N
CH$LINK: KEGG C10164
CH$LINK: NIKKAJI J45.682I
CH$LINK: PUBCHEM SID:12350

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-0900000000-59ec49f98e7a39b33252
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  49.900 24752.5 1
  63.000 34653.5 1
  70.800 148515.0 4
  78.000 267327.0 8
  89.200 1118813.0 34
  96.300 326733.0 10
  106.000 6168323.0 187
  107.000 11623774.0 352
  124.200 32975280.5 999
  146.900 9901.0 1
//