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MassBank Record: MSBNK-RIKEN_ReSpect-PS013901

Phosphonoethylamine, Ciliatine, 2-AEP, 2-Aminoethylphosphonic acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS013901
RECORD_TITLE: Phosphonoethylamine, Ciliatine, 2-AEP, 2-Aminoethylphosphonic acid; 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 Aldrich, 268674.
COMMENT: PRIMe compound in-house ID 139
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$NAME: Phosphonoethylamine
CH$NAME: Ciliatine
CH$NAME: 2-AEP
CH$NAME: 2-Aminoethylphosphonic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phosphate CLASS3 Phosphonic acid
CH$FORMULA: C2H8NO3P
CH$EXACT_MASS: 125.066
CH$SMILES: C(CP(=O)(O)O)N
CH$IUPAC: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
CH$LINK: CAS 2041-14-7
CH$LINK: KEGG C03557
CH$LINK: PUBCHEM CID:339
CH$LINK: INCHIKEY QQVDJLLNRSOCEL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10174362

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 126.06

PK$SPLASH: splash10-004i-0900000000-614e8f0ae972e8a7193f
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  125.0 118925.0 162
  126.0 734457.0 999
//

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