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MassBank Record: PS028502

(S)-2,5-Diaminopentanoate, L-2,5-Diaminovaleric Acid Monohydrochloride, Orn, L-Ornithine monohydrochloride, (S)-2,5-Diaminopentanoic acid monohydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: PS028502
RECORD_TITLE: (S)-2,5-Diaminopentanoate, L-2,5-Diaminovaleric Acid Monohydrochloride, Orn, L-Ornithine monohydrochloride, (S)-2,5-Diaminopentanoic acid monohydrochloride; 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, O2375.
COMMENT: PRIMe compound in-house ID 285
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$NAME: (S)-2,5-Diaminopentanoate
CH$NAME: L-2,5-Diaminovaleric Acid Monohydrochloride
CH$NAME: Orn
CH$NAME: L-Ornithine monohydrochloride
CH$NAME: (S)-2,5-Diaminopentanoic acid monohydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Ornithine
CH$FORMULA: C5H12N2O2
CH$EXACT_MASS: 132.163
CH$SMILES: C(CC(C(=O)O)N)CN
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
CH$LINK: CAS 70-26-8
CH$LINK: KEGG C00077
CH$LINK: PUBCHEM CID:6262
CH$LINK: INCHIKEY AHLPHDHHMVZTML-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 133.14

PK$SPLASH: splash10-00xr-9300000000-e8e9ad2000d2441ff518
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  69.0 35451.0 169
  70.0 209004.0 999
  115.0 31897.0 152
  116.0 58191.0 278
  133.0 12041.0 58
//

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