ACCESSION: MSBNK-Antwerp_Univ-METOX_P105003_EF88
RECORD_TITLE: VALINE; 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 1050

CH$NAME: VALINE
CH$NAME: (2S)-2-amino-3-methylbutanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.07898
CH$SMILES: CC(C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 72-18-4
CH$LINK: CHEBI 16414
CH$LINK: KEGG D00039
CH$LINK: PUBCHEM CID:6287
CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 6050
CH$LINK: COMPTOX DTXSID40883233

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.594 min
AC$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 62120
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$SPLASH: splash10-0a4i-9000000000-8c8a7de1eca2f6977014
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0335 C2H4N+ 1 42.0338 -8.57
  57.0582 C3H7N+ 1 57.0573 15.26
  58.0659 C3H8N+ 1 58.0651 14.07
  59.0737 C3H9N+ 1 59.073 12.24
  72.0796 C4H10N+ 1 72.0808 -16.05
  118.086 C5H12NO2+ 1 118.0863 -1.97
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  42.0335 88.9 22
  57.0582 320.9 82
  58.0659 3886 999
  59.0737 1610.4 413
  72.0796 580.1 149
  118.086 647.6 166
//