ACCESSION: MSBNK-RIKEN_ReSpect-PM000926
RECORD_TITLE: 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$NAME: L-Ornithine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Ornithine
CH$FORMULA: C₅H₁₂N₂O₂
CH$EXACT_MASS: 132.163
CH$SMILES: NCCC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CAS 70-26-8
CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: PUBCHEM CID:6262
CH$LINK: COMPTOX DTXSID00883219
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 22
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 133

PK$SPLASH: splash10-00xr-9500000000-e99f9b0e75ce7ae912b7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
70.0 100.0 999
116.0 64.0 639
//