ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C01004
CH$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 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.
  58.800 84158.5 1
  61.100 29703.0 1
  62.600 34653.5 1
  71.100 49505.0 1
  77.000 29703.0 1
  77.800 816832.5 2
  80.200 24752.5 1
  82.900 44554.5 1
  88.200 39604.0 1
  89.100 257426.0 1
  91.900 386139.0 1
  94.300 445545.0 1
  95.800 29703.0 1
  103.100 346535.0 1
  104.900 74257.5 1
  106.000 618812.5 2
  110.200 143564.5 1
  115.300 39604.0 1
  120.100 282178.5 1
  121.300 6920799.0 19
  136.000 64356.5 1
  138.200 354960751.0 999
//