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MassBank Record: PS013703

D-Ala(P), D-(+)-1-Aminoethylphosphonic acid, (S)-(+)-1-Aminoethylphosphonic acid, alanine phosphonate; LC-ESI-QQ; MS2

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

ACCESSION: PS013703
RECORD_TITLE: D-Ala(P), D-(+)-1-Aminoethylphosphonic acid, (S)-(+)-1-Aminoethylphosphonic acid, alanine phosphonate; 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, A7426.
COMMENT: PRIMe compound in-house ID 137
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$NAME: D-Ala(P)
CH$NAME: D-(+)-1-Aminoethylphosphonic acid
CH$NAME: (S)-(+)-1-Aminoethylphosphonic acid
CH$NAME: alanine phosphonate
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C2H8NO3P
CH$EXACT_MASS: 125.066
CH$SMILES: CC(N)P(=O)(O)O
CH$IUPAC: InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)
CH$LINK: CAS 66068-76-6
CH$LINK: KEGG C03782
CH$LINK: PUBCHEM CID:181769
CH$LINK: INCHIKEY UIQSKEDQPSEGAU-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 126.12

PK$SPLASH: splash10-0006-9000000000-80e70a85197ba42b1b5c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  43.0 13132.0 123
  44.0 106951.0 999
//

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