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MassBank Record: PS102603

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

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

ACCESSION: PS102603
RECORD_TITLE: N-Methylnicotinate, Trigenolline, Trigenelline, Trigonelline hydrochloride, N-Methylnicotinic acid betaine, Gynesine, 1-Methylpyridinium-3-carboxylate, Coffearine, Betaine nicotinate, Caffearin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, T5509.
COMMENT: PRIMe compound in-house ID N0084
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: N-Methylnicotinate
CH$NAME: Trigenolline
CH$NAME: Trigenelline
CH$NAME: Trigonelline hydrochloride
CH$NAME: N-Methylnicotinic acid betaine
CH$NAME: Gynesine
CH$NAME: 1-Methylpyridinium-3-carboxylate
CH$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$LINK: KEGG C01004
CH$LINK: PUBCHEM CID:5570
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 138.12

PK$SPLASH: splash10-000l-9800000000-98c7d597ce0bbbe4a670
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.0 3666.0 35
  53.0 9738.0 94
  65.0 5445.0 52
  67.0 4644.0 45
  77.0 3997.0 39
  78.0 12325.0 119
  91.0 4550.0 44
  92.0 52298.0 504
  93.0 17440.0 168
  94.0 45302.0 436
  135.0 6371.0 61
  136.0 9502.0 92
  137.0 27533.0 265
  138.0 103690.0 999
  139.0 4171.0 40
//

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