ACCESSION: MSBNK-Antwerp_Univ-METOX_P105003_F638
RECORD_TITLE: VALINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.563 min
AC$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 71435
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$SPLASH: splash10-0aor-9400000000-56a353e75d89f11f1cb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0504 C2H6N+ 1 44.0495 21.45
  53.0399 C4H5+ 1 53.0386 24.61
  55.0553 C4H7+ 1 55.0542 18.74
  58.0658 C3H8N+ 1 58.0651 11.09
  59.0736 C3H9N+ 1 59.073 11.16
  72.0806 C4H10N+ 1 72.0808 -2.73
  118.0853 C5H12NO2+ 1 118.0863 -8.42
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  44.0504 169.1 53
  53.0399 52.6 16
  55.0553 581.3 182
  58.0658 1941.8 609
  59.0736 1996.1 626
  72.0806 1289.4 404
  118.0853 3181.5 999
//