ACCESSION: MSBNK-Keio_Univ-KO003731
RECORD_TITLE: Picolinic acid; LC-ESI-QQ; MS2; CE:40 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$LINK: KEGG C10164
CH$LINK: NIKKAJI J45.682I
CH$LINK: PUBCHEM SID:12350
CH$LINK: INCHIKEY SIOXPEMLGUPBBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7031903

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 40 V

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

PK$SPLASH: splash10-004i-9000000000-1d63eb2db32cd991a084
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  45.000 148515.0 22
  51.100 534654.0 78
  78.100 6826739.5 999
  80.000 44554.5 7
  96.200 425743.0 62
//