ACCESSION: MSBNK-Keio_Univ-KO003443
RECORD_TITLE: 1-Methylnicotinamide; 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 M063

CH$NAME: 1-Methylnicotinamide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₉N₂O⁺
CH$EXACT_MASS: 137.07149
CH$SMILES: NC(=O)c(c1)c[n+1](C)cc1
CH$IUPAC: InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
CH$LINK: CAS 3106-60-3
CH$LINK: CHEBI 16797
CH$LINK: KEGG C02918
CH$LINK: NIKKAJI J66.624F
CH$LINK: PUBCHEM SID:5841
CH$LINK: INCHIKEY LDHMAVIPBRSVRG-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID10185019

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$FOCUSED_ION: PRECURSOR_M/Z 138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-1900000000-e500f262d42edb9b3ad7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  52.800 19802.0 1
  60.100 113861.5 1
  64.900 29703.0 1
  66.800 207921.0 1
  70.200 79208.0 1
  72.700 14851.5 1
  74.400 19802.0 1
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  78.000 1500001.5 7
  79.300 39604.0 1
  80.000 430693.5 2
  80.500 19802.0 1
  82.300 29703.0 1
  84.300 39604.0 1
  92.100 9594069.0 46
  93.200 514852.0 2
  94.100 26232699.5 126
  95.000 49505.0 1
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  106.100 1237625.0 6
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  109.100 440594.5 2
  110.100 2321784.5 11
  119.300 504951.0 2
  119.900 1386140.0 7
  135.200 138614.0 1
  137.200 208341792.5 999
  138.100 405941.0 2
//