ACCESSION: MSBNK-Keio_Univ-KO003233
RECORD_TITLE: Isonicotinamide; 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 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 20 V

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

PK$SPLASH: splash10-00di-3900000000-d87ddf869cd7b98f0838
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  40.900 74257.5 1
  44.800 29703.0 1
  53.000 34653.5 1
  55.200 79208.0 1
  59.300 59406.0 1
  60.900 9901.0 1
  62.000 39604.0 1
  63.200 29703.0 1
  67.100 24752.5 1
  74.000 282178.5 3
  77.000 24752.5 1
  78.000 747525.5 7
  79.000 183168.5 2
  80.200 27485176.0 267
  87.800 34653.5 1
  91.000 34653.5 1
  92.300 346535.0 3
  93.600 24752.5 1
  95.000 10316842.0 100
  96.100 1326734.0 13
  104.900 103960.5 1
  106.100 970298.0 9
  122.200 59406.0 1
  123.100 102787231.5 999
//