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MassBank Record: PS026106

1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid hydrochloride, Isoguvacine hydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: PS026106
RECORD_TITLE: 1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid hydrochloride, Isoguvacine hydrochloride; 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, G002.
COMMENT: PRIMe compound in-house ID 261
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$NAME: 1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid hydrochloride
CH$NAME: Isoguvacine hydrochloride
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Isoguvacine
CH$FORMULA: C6H9NO2
CH$EXACT_MASS: 127.143
CH$SMILES: C1CNCC=C1C(=O)O
CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
CH$LINK: CAS 64603-90-3
CH$LINK: KEGG C13694
CH$LINK: PUBCHEM CID:3765
CH$LINK: INCHIKEY KRVDMABBKYMBHG-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 128.11

PK$SPLASH: splash10-001i-9000000000-c30db228b86ea6336ab6
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  29.0 30115.0 317
  30.0 95008.0 999
  31.0 5879.0 62
//

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