ACCESSION: MSBNK-RIKEN_ReSpect-PS102602
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 20

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

PK$SPLASH: splash10-000i-0900000000-e7c5ffc7962dde89c8ee
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  92.0 38600.0 39
  94.0 42666.0 43
  136.0 38258.0 39
  137.0 170648.0 172
  138.0 990061.0 999
//