ACCESSION: MSBNK-Keio_Univ-KO003235
RECORD_TITLE: Isonicotinamide; 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 I051

CH$NAME: Isonicotinamide
CH$NAME: Isonicotineamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆N₂O
CH$EXACT_MASS: 122.04801
CH$SMILES: NC(=O)c(c1)ccnc1
CH$IUPAC: InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
CH$LINK: CAS 1453-82-3
CH$LINK: CHEBI 6031
CH$LINK: KEGG C02421
CH$LINK: NIKKAJI J68.789H
CH$LINK: PUBCHEM SID:5452
CH$LINK: INCHIKEY VFQXVTODMYMSMJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020756

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$SPLASH: splash10-001i-9000000000-1cef5035e7151b268b5d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.900 99010.0 5
  51.000 430693.5 20
  53.100 4306935.0 199
  66.000 54455.5 3
  68.100 242574.5 11
  68.300 89109.0 4
  77.900 6099016.0 282
  79.200 3242577.5 150
  80.000 21574279.0 999
  87.900 14851.5 1
  92.100 99010.0 5
  92.900 44554.5 2
  95.000 2123764.5 98
  96.200 1014852.5 47
  105.000 108911.0 5
  123.300 430693.5 20
//