ACCESSION: MSBNK-Keio_Univ-KO003232
RECORD_TITLE: Isonicotinamide; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-00di-0900000000-c967b157e780acb3a3e4
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.100 193069.5 1
  49.900 24752.5 1
  50.900 118812.0 1
  55.200 1698021.5 7
  59.000 326733.0 1
  62.800 103960.5 1
  69.200 34653.5 1
  71.000 29703.0 1
  73.200 356436.0 1
  74.000 628713.5 3
  76.900 74257.5 1
  78.100 19802.0 1
  79.000 34653.5 1
  80.000 361386.5 2
  87.000 94059.5 1
  88.200 118812.0 1
  88.900 39604.0 1
  91.000 277228.0 1
  92.200 188119.0 1
  95.100 396040.0 2
  95.800 69307.0 1
  105.000 2386141.0 10
  106.000 792080.0 3
  121.200 24752.5 1
  122.300 94059.5 1
  123.100 239990339.0 999
  140.900 24752.5 1
//