ACCESSION: MSBNK-Keio_Univ-KO003877
RECORD_TITLE: Picolinamide; LC-ESI-QQ; MS2; CE:50 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: 122.04801
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$LINK: KEGG C01950
CH$LINK: NIKKAJI J27.993E
CH$LINK: PUBCHEM SID:5053
CH$LINK: INCHIKEY IBBMAWULFFBRKK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4061703

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 50 V

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

PK$SPLASH: splash10-004i-9000000000-841ee6b1b3269ab3be87
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  44.100 39604.0 2
  50.000 143564.5 9
  51.000 5485154.0 331
  52.100 252475.5 15
  53.000 69307.0 4
  68.100 9901.0 1
  76.100 79208.0 5
  77.400 287129.0 17
  78.000 16559422.5 999
  79.600 24752.5 1
  80.400 29703.0 2
  96.200 400990.5 24
  107.300 29703.0 2
//