MassBank Record: PS065804

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Ac-Orn, N-alpha-Acetyl-L-ornithine, AOR, (2S)-2-acetamido-5-aminopentanoic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS065804
RECORD_TITLE: Ac-Orn, N-alpha-Acetyl-L-ornithine, AOR, (2S)-2-acetamido-5-aminopentanoic 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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID S0045
COMMENT: Source compound SIGMA, A3626.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: Ac-Orn
CH$NAME: N-alpha-Acetyl-L-ornithine
CH$NAME: AOR
CH$NAME: (2S)-2-acetamido-5-aminopentanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Ornithine
CH$FORMULA: C7H14N2O3
CH$EXACT_MASS: 174.19999999999998863131622783839702606201171875
CH$SMILES: CC(=O)NC(CCCN)C(=O)O
CH$IUPAC: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)
CH$LINK: CAS 2185-16-2
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-UHFFFAOYSA-N
CH$LINK: KEGG C00437
CH$LINK: PUBCHEM CID:439232

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 175.22

PK$SPLASH: splash10-00di-9000000000-016d58d9558acd96f2bd
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  42.0 7604.0 58
  43.0 21891.0 166
  69.0 34916.0 265
  70.0 131590.0 999
  71.0 5898.0 45
  74.0 5473.0 42
  115.0 12678.0 96
  116.0 8824.0 67
//