ACCESSION: MSBNK-RIKEN-PR100304
RECORD_TITLE: N-alpha-Acetyl-L-ornithine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID80331400

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 175.10824
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01b9-4900000000-624c1afbfd5d3b3b76cb
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  70.0659 1392 999
  71.0503 172.7 124
  74.0247 129.6 93
  112.0763 197.7 142
  115.0866 1363 978
  116.0714 539.7 387
  157.0977 264.6 190
  158.0823 444 319
  175.1082 255 183
//