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MassBank Record: MSBNK-RIKEN_ReSpect-PT110263

N-Methylnicotinate, Trigenolline, Trigenelline, Trigonelline hydrochloride, N-Methylnicotinic acid betaine, Gynesine, 1-methylpyridin-1-ium-3-carboxylate, 1-Methylpyridinium-3-carboxylate, Coffearine, Betaine nicotinate, Caffearin; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT110263
RECORD_TITLE: N-Methylnicotinate, Trigenolline, Trigenelline, Trigonelline hydrochloride, N-Methylnicotinic acid betaine, Gynesine, 1-methylpyridin-1-ium-3-carboxylate, 1-Methylpyridinium-3-carboxylate, Coffearine, Betaine nicotinate, Caffearin; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: N-Methylnicotinate
CH$NAME: Trigenolline
CH$NAME: Trigenelline
CH$NAME: Trigonelline hydrochloride
CH$NAME: N-Methylnicotinic acid betaine
CH$NAME: Gynesine
CH$NAME: 1-methylpyridin-1-ium-3-carboxylate
CH$NAME: 1-Methylpyridinium-3-carboxylate
CH$NAME: Coffearine
CH$NAME: Betaine nicotinate
CH$NAME: Caffearin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C7H7NO2
CH$EXACT_MASS: 137.138
CH$SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-]
CH$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: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-0006-9100000000-d147503f87ded3d41c26
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.039 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
//

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