ACCESSION: MSBNK-Keio_Univ-KO004202
RECORD_TITLE: Trigonelline; 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 T060

CH$NAME: Trigonelline
CH$NAME: Caffearin
CH$NAME: Betaine nicotinate
CH$NAME: Trigenelline
CH$NAME: Gynesine
CH$NAME: 1-Methylpyridinio-3-carboxylate
CH$NAME: N-Methylnicotinate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.04768
CH$SMILES: C[n+1](c1)cc(cc1)C([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
CH$LINK: CAS 535-83-1
CH$LINK: CHEBI 18123
CH$LINK: KEGG C01004
CH$LINK: NIKKAJI J6.346K
CH$LINK: PUBCHEM SID:4250
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2026230

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$FOCUSED_ION: PRECURSOR_M/Z 139
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-1900000000-4eecb45261b5714a6f19
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.000 480198.5 3
  60.600 19802.0 1
  64.900 49505.0 1
  65.500 9901.0 1
  67.000 247525.0 1
  68.500 44554.5 1
  72.800 34653.5 1
  73.800 34653.5 1
  77.100 143564.5 1
  77.900 1198021.0 6
  79.300 49505.0 1
  80.300 49505.0 1
  82.000 74257.5 1
  83.000 14851.5 1
  89.000 227723.0 1
  91.900 14123776.5 75
  93.100 440594.5 2
  94.200 13752489.0 73
  95.900 257426.0 1
  101.700 19802.0 1
  103.000 212871.5 1
  104.100 103960.5 1
  104.700 94059.5 1
  105.900 34653.5 1
  106.500 34653.5 1
  108.000 9901.0 1
  110.100 2628715.5 14
  120.000 1752477.0 9
  120.800 440594.5 2
  122.600 14851.5 1
  135.800 767327.5 4
  138.100 188574446.0 999
  154.000 74257.5 1
//