MassBank Record: MSBNK-Keio_Univ-KO003729
ACCESSION: MSBNK-Keio_Univ-KO003729
RECORD_TITLE: Picolinic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056s-9500000000-cd5fe946f692da4957ca
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
45.000 470297.5 56
63.300 24752.5 3
73.700 29703.0 4
78.000 8326741.0 999
87.800 29703.0 4
89.100 450495.5 54
96.100 4742579.0 569
106.100 6064362.5 728
107.300 178218.0 21
124.100 1980200.0 238
//