ACCESSION: MSBNK-Antwerp_Univ-METOX_P100602_EF88
RECORD_TITLE: D-ORNITHINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.13
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1006

CH$NAME: D-ORNITHINE
CH$NAME: (2R)-2,5-diaminopentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₂N₂O₂
CH$EXACT_MASS: 132.0899
CH$SMILES: NCCC[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
CH$LINK: CAS 348-66-3
CH$LINK: CHEBI 16176
CH$LINK: KEGG C00515
CH$LINK: PUBCHEM CID:71082
CH$LINK: INCHIKEY AHLPHDHHMVZTML-SCSAIBSYSA-N
CH$LINK: CHEMSPIDER 64236
CH$LINK: COMPTOX DTXSID30883368

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 133.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 312447
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-00di-9000000000-b3ec1b6efb4c26e45764
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0391 C3H5+ 1 41.0386 12.75
  43.0548 C3H7+ 1 43.0542 13.88
  68.0483 C4H6N+ 1 68.0495 -16.95
  70.0656 C4H8N+ 1 70.0651 6.13
  116.0681 C5H10NO2+ 1 116.0706 -21.23
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.0391 430.2 10
  43.0548 1416.7 33
  68.0483 318.1 7
  70.0656 42247.4 999
  116.0681 510.5 12
//