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MassBank Record: MSBNK-RIKEN_ReSpect-PS065802

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: MSBNK-RIKEN_ReSpect-PS065802
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: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, A3626.
COMMENT: PRIMe compound in-house ID S0045
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$NAME: Ac-Orn
CH$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$EXACT_MASS: 174.2
CH$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$LINK: KEGG C00437
CH$LINK: PUBCHEM CID:439232
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-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 175.22

PK$SPLASH: splash10-014i-1900000000-bdee5dbec181494136ca
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  60.0 5080.0 42
  69.0 6069.0 50
  70.0 33103.0 271
  71.0 3922.0 32
  111.0 4322.0 35
  112.0 11426.0 93
  114.0 11256.0 92
  115.0 122093.0 999
  116.0 44154.0 361
  133.0 3866.0 32
  139.0 6224.0 51
  157.0 12535.0 103
  158.0 35227.0 288
  174.0 3733.0 31
  175.0 20209.0 165
//

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