ACCESSION: MSBNK-RIKEN-PR100410
RECORD_TITLE: Trigonelline; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Trigonelline
CH$NAME: 1-Methylpyridinium-3-carboxylate
CH$NAME: N-Methylnicotinic acid betaine
CH$NAME: Gynesine
CH$NAME: Caffearin
CH$NAME: Coffearine
CH$NAME: Betaine nicotinate
CH$NAME: N-Methylnicotinate
CH$COMPOUND_CLASS: Iminium betaine
CH$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$LINK: CHEMSPIDER 5369
CH$LINK: KEGG C01004
CH$LINK: KNAPSACK C00001555
CH$LINK: PUBCHEM CID:5570
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2026230

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 138.05548
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9100000000-d147503f87ded3d41c26
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0390 93.48 357
  67.0507 27.56 105
  78.0342 119.8 458
  79.0415 65.35 250
  92.0496 261.3 999
  93.0575 95.8 366
  94.0654 219.2 838
  110.0602 25.41 97
  138.0555 89.34 342
//