ACCESSION: MSBNK-Keio_Univ-KO003444
RECORD_TITLE: 1-Methylnicotinamide; 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 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 30 V

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

PK$SPLASH: splash10-0006-9200000000-052c844f974abba065eb
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
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  42.100 158416.0 2
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  50.900 34653.5 1
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  66.000 178218.0 2
  67.100 4168321.0 58
  68.100 405941.0 6
  70.100 39604.0 1
  76.900 1405942.0 20
  77.900 18539622.5 260
  79.000 2143566.5 30
  80.200 2698022.5 38
  82.100 237624.0 3
  84.900 39604.0 1
  90.900 84158.5 1
  91.900 31678249.5 444
  93.200 6247531.0 88
  94.100 71217893.0 999
  94.800 99010.0 1
  96.100 2742577.0 38
  102.900 44554.5 1
  105.100 19802.0 1
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  109.200 688119.5 10
  110.100 5000005.0 70
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  117.500 19802.0 1
  119.000 1232674.5 17
  120.100 668317.5 9
  135.300 54455.5 1
  137.100 29054484.5 408
  138.000 183168.5 3
//