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MassBank Record: PS060501

L-beta-homoglutamine-HCl, (S)-3-Aminoadipic acid 6-amide hydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: PS060501
RECORD_TITLE: L-beta-homoglutamine-HCl, (S)-3-Aminoadipic acid 6-amide 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 Peptech, BL862.
COMMENT: PRIMe compound in-house ID T0127
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$NAME: L-beta-homoglutamine-HCl
CH$NAME: (S)-3-Aminoadipic acid 6-amide hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glutamine
CH$FORMULA: C6H12N2O3
CH$EXACT_MASS: 160.173
CH$SMILES: C(CC(=O)N)C(CC(=O)O)N
CH$IUPAC: InChI=1S/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)
CH$LINK: CAS 34218-76-3
CH$LINK: PUBCHEM CID:2761809
CH$LINK: INCHIKEY IDNSGZOFDGAHTI-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 161.14

PK$SPLASH: splash10-03di-0900000000-40b77d318a1f2aa26aab
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  140.0 2042.0 32
  144.0 8357.0 133
  160.0 5281.0 84
  161.0 62896.0 999
  162.0 22555.0 358
//

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