ACCESSION: MSBNK-Antwerp_Univ-METOX_P101001_F638
RECORD_TITLE: L-ORNITHINE; LC-ESI-QTOF; MS2; CE: 10eV; 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 1010

CH$NAME: L-ORNITHINE
CH$NAME: (2S)-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$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CAS 70-26-8
CH$LINK: CHEBI 15729
CH$LINK: KEGG C00077
CH$LINK: PUBCHEM CID:6262
CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 6026
CH$LINK: COMPTOX DTXSID00883219

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-988
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 133.0969
MS$FOCUSED_ION: PRECURSOR_M/Z 133.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1040818
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$SPLASH: splash10-00di-9200000000-361a4533f6363828e918
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0388 C3H5+ 1 41.0386 6.4
  43.0538 C3H7+ 1 43.0542 -10.52
  68.0508 C4H6N+ 1 68.0495 19.68
  70.066 C4H8N+ 1 70.0651 11.97
  87.0908 C4H11N2+ 1 87.0917 -9.73
  97.077 C5H9N2+ 1 97.076 9.91
  115.0862 C5H11N2O+ 1 115.0866 -3.11
  116.0705 C5H10NO2+ 1 116.0706 -0.84
  133.0981 C5H13N2O2+ 1 133.0972 6.95
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.0388 112.5 1
  43.0538 918.1 8
  68.0508 527.2 4
  70.066 111499.8 999
  87.0908 226 2
  97.077 181 1
  115.0862 5648.6 50
  116.0705 26121.1 234
  133.0981 3740.5 33
//