MassBank Record: KO003876

Home Search Record Index Data Privacy Imprint

Picolinamide; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003876
RECORD_TITLE: Picolinamide; 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 P099

CH$NAME: Picolinamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6N2O
CH$EXACT_MASS: 122.048010000000004993125912733376026153564453125
CH$SMILES: NC(=O)c(c1)nccc1
CH$IUPAC: InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
CH$LINK: CAS 1452-77-3
CH$LINK: CHEBI 8200
CH$LINK: COMPTOX DTXSID4061703
CH$LINK: INCHIKEY IBBMAWULFFBRKK-UHFFFAOYSA-N
CH$LINK: KEGG C01950
CH$LINK: NIKKAJI J27.993E
CH$LINK: PUBCHEM SID:5053

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$FOCUSED_ION: PRECURSOR_M/Z 123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9000000000-1d89d30b04166763329f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.100 5044559.5 67
  52.100 103960.5 1
  53.200 79208.0 1
  68.200 64356.5 1
  69.400 24752.5 1
  76.500 29703.0 1
  78.000 75049580.0 999
  79.100 44554.5 1
  79.900 207921.0 3
  89.200 19802.0 1
  96.100 4143568.5 55
  105.800 84158.5 1
  106.100 79208.0 1
//