ACCESSION: MSBNK-Antwerp_Univ-METOX_P100503_EF88
RECORD_TITLE: NORVALINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
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 1005

CH$NAME: NORVALINE
CH$NAME: D-Norvaline
CH$NAME: (2R)-2-aminopentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.0790
CH$SMILES: CCC[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
CH$LINK: CAS 760-78-1
CH$LINK: CHEBI 28804
CH$LINK: KEGG C01799
CH$LINK: PUBCHEM CID:439575
CH$LINK: INCHIKEY SNDPXSYFESPGGJ-SCSAIBSYSA-N
CH$LINK: CHEMSPIDER 388660
CH$LINK: COMPTOX DTXSID40942157

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min
AC$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 118.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 61720
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$SPLASH: splash10-0a4i-9000000000-07f450af4a9c9dd0a25f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0393 C3H5+ 1 41.0386 17.86
  42.0343 C2H4N+ 1 42.0338 10.7
  58.0662 C3H8N+ 1 58.0651 19.24
  59.0743 C3H9N+ 1 59.073 22.3
  72.0804 C4H10N+ 1 72.0808 -5.18
  118.0861 C5H12NO2+ 1 118.0863 -1.03
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  41.0393 97.1 19
  42.0343 260.1 51
  58.0662 5048 999
  59.0743 1573 311
  72.0804 293.6 58
  118.0861 513.4 101
//