ACCESSION: MSBNK-Keio_Univ-KO003234
RECORD_TITLE: Isonicotinamide; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-9100000000-e049d52ea15dce81f655
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.900 49505.0 1
  53.100 1806932.5 31
  62.100 29703.0 1
  68.100 272277.5 5
  74.000 59406.0 1
  78.100 6316838.0 107
  79.000 2450497.5 42
  80.000 58935702.5 999
  91.900 217822.0 4
  95.000 9618821.5 163
  95.900 2698022.5 46
  104.900 292079.5 5
  106.000 594060.0 10
  122.400 54455.5 1
  123.200 10386149.0 176
//