ACCESSION: MSBNK-Keio_Univ-KO003236
RECORD_TITLE: Isonicotinamide; 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 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 50 V

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

PK$SPLASH: splash10-0fai-9000000000-6f96ce4f8bd8b50a804b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  26.900 19802.0 6
  41.800 24752.5 8
  44.200 44554.5 14
  50.900 445545.0 140
  51.900 346535.0 109
  53.100 2084160.5 653
  68.000 69307.0 22
  77.400 34653.5 11
  77.900 1861388.0 583
  79.200 1321783.5 414
  80.000 3188122.0 999
  95.100 148515.0 47
  96.100 168317.0 53
  123.500 24752.5 8
//