ACCESSION: MSBNK-Keio_Univ-KO003446
RECORD_TITLE: 1-Methylnicotinamide; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00ou-9000000000-2fe6c195129f32a62a3c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.300 217822.0 31
  41.000 668317.5 94
  42.100 410891.5 58
  43.800 128713.0 18
  51.100 970298.0 137
  52.000 915842.5 129
  53.000 1346536.0 190
  63.100 24752.5 3
  65.200 4331687.5 611
  66.000 2297032.0 324
  66.900 1757427.5 248
  68.000 212871.5 30
  76.200 49505.0 7
  77.100 435644.0 61
  78.100 6569313.5 927
  78.900 7079215.0 999
  80.100 1430694.5 202
  92.100 2866339.5 404
  93.300 2207923.0 312
  94.200 2247527.0 317
  96.400 391089.5 55
  110.100 138614.0 20
  118.300 24752.5 3
  119.000 29703.0 4
  137.300 29703.0 4
//