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: 123.03203
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.
  49.9 24752.5 1.0
  63.0 34653.5 1.0
  70.8 148515.0 4.0
  78.0 267327.0 8.0
  89.2 1118810.0 34.0
  96.3 326733.0 10.0
  106.0 6168320.0 187.0
  107.0 1.16238E7 352.0
  124.2 3.29753E7 999.0
  146.9 9901.0 1.0
//