ACCESSION: MSBNK-Fiocruz-FIO00682
RECORD_TITLE: Picolinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2014.10.02)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA16_Picolinic-acid_pos_20eV_1-8_01_817.txt

CH$NAME: Picolinic acid
CH$COMPOUND_CLASS: Natural Product; Amino acid metabolites
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$LINK: CHEMSPIDER 993
CH$LINK: KEGG C10164
CH$LINK: KNAPSACK C00002063
CH$LINK: NIKKAJI J45.682I
CH$LINK: PUBCHEM 12350
CH$LINK: INCHIKEY SIOXPEMLGUPBBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7031903

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-05fs-4900000000-b85a7afe0ba03853cfbf
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.031900 225.000000 185
  96.044300 893.000000 735
  106.028800 1172.000000 964
  124.039400 1214.000000 999
//