MassBank Record: KO004201

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Trigonelline; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004201
RECORD_TITLE: Trigonelline; 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 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$LINK: COMPTOX DTXSID2026230
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: KEGG C01004
CH$LINK: NIKKAJI J6.346K
CH$LINK: PUBCHEM SID:4250

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

PK$SPLASH: splash10-000i-0900000000-b68b239b6e2b1aae5216
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.8 84158.5 1.0
  61.1 29703.0 1.0
  62.6 34653.5 1.0
  71.1 49505.0 1.0
  77.0 29703.0 1.0
  77.8 816832.0 2.0
  80.2 24752.5 1.0
  82.9 44554.5 1.0
  88.2 39604.0 1.0
  89.1 257426.0 1.0
  91.9 386139.0 1.0
  94.3 445545.0 1.0
  95.8 29703.0 1.0
  103.1 346535.0 1.0
  104.9 74257.5 1.0
  106.0 618812.0 2.0
  110.2 143564.0 1.0
  115.3 39604.0 1.0
  120.1 282178.0 1.0
  121.3 6920800.0 19.0
  136.0 64356.5 1.0
  138.2 3.54960992E8 999.0
//