MassBank Record: KO003233

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Isonicotinamide; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: 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: COMPTOX DTXSID3020756
CH$LINK: INCHIKEY VFQXVTODMYMSMJ-UHFFFAOYSA-N
CH$LINK: KEGG C02421
CH$LINK: NIKKAJI J68.789H
CH$LINK: PUBCHEM SID:5452

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.
  40.9 74257.5 1.0
  44.8 29703.0 1.0
  53.0 34653.5 1.0
  55.2 79208.0 1.0
  59.3 59406.0 1.0
  60.9 9901.0 1.0
  62.0 39604.0 1.0
  63.2 29703.0 1.0
  67.1 24752.5 1.0
  74.0 282178.0 3.0
  77.0 24752.5 1.0
  78.0 747526.0 7.0
  79.0 183168.0 2.0
  80.2 2.74852E7 267.0
  87.8 34653.5 1.0
  91.0 34653.5 1.0
  92.3 346535.0 3.0
  93.6 24752.5 1.0
  95.0 1.03168E7 100.0
  96.1 1326730.0 13.0
  104.9 103960.0 1.0
  106.1 970298.0 9.0
  122.2 59406.0 1.0
  123.1 1.02787E8 999.0
//