ACCESSION: MSBNK-RIKEN_ReSpect-PM000948
RECORD_TITLE: N-acetyl-L-ornithine; LC-ESI-QQ; MS2
DATE: 2006.04.27
AUTHORS: Piraud M, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Piraud, M.; Vianey-Saban, C.; Petritis, K.; Elfakir, C.; Steghens, J.-P.; Morla, A.; Bouchu, D. ESI-MS/MS Analysis of Underivatised Amino Acids: A New Tool for the Diagnosis of Inherited Disorders of Amino Acid Metabolism. Fragmentation Study of 79 Molecules of Biological Interest in Positive and Negative Ionisation Mode. Rapid Communications in Mass Spectrometry 2003, 17 (12), 1297–311. DOI:10.1002/rcm.1054
COMMENT: 732

CH$NAME: N-acetyl-L-ornithine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Ornithine
CH$FORMULA: C₇H₁₄N₂O₃
CH$EXACT_MASS: 174.2
CH$SMILES: CC(O)=N[C@@H](CCCN)C(=O)O
CH$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)/t6-/m0/s1
CH$LINK: CAS 6205-08-9
CH$LINK: INCHIKEY JRLGPAXAGHMNOL-LURJTMIESA-N
CH$LINK: PUBCHEM CID:439232
CH$LINK: COMPTOX DTXSID80331400
SP$SAMPLE: authentic sample

AC$INSTRUMENT: API 2000 ESI-MS/MS system triple quadrupole mass spectrometer (Sciex Applied Biosystems, Toronto, Canada)
AC$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 40
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 175

PK$SPLASH: splash10-00xr-8900000000-1b49813381c715d4ac08
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  70.0 100.0 999
  115.0 59.0 589
  116.0 20.0 200
  157.0 18.0 180
  158.0 15.0 150
//