ACCESSION: PR100735
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2010.06.21)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: N-alpha-Acetyl-L-ornithine
CH$NAME: Ac-Orn
CH$NAME: AOR
CH$NAME: (2S)-2-acetamido-5-aminopentanoic acid
CH$NAME: Nalpha-Acetyl-L-ornithine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C7H14N2O3
CH$EXACT_MASS: 174.10044
CH$SMILES: NCCCC(NC(C)=O)C(O)=O
CH$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)/t6-/m0/s1
CH$LINK: CAS 2185-16-2
CH$LINK: CHEMSPIDER 388369
CH$LINK: KEGG C00437
CH$LINK: PUBCHEM CID:439232
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 173.09264
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  129.1039 38.04 88
  131.0826 433.4 999
  173.0926 148.1 341
