ACCESSION: MSBNK-Antwerp_Univ-METOX_P101801_EF88
RECORD_TITLE: N-ACETYLLEUCINE; 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 1018

CH$NAME: N-ACETYLLEUCINE
CH$NAME: N-Acetyl-L-leucine
CH$NAME: (2S)-2-acetamido-4-methylpentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₅NO₃
CH$EXACT_MASS: 173.1052
CH$SMILES: CC(C)C[C@H](NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
CH$LINK: CAS 99-15-0
CH$LINK: CHEBI 17786
CH$LINK: KEGG C02710
CH$LINK: PUBCHEM CID:70912
CH$LINK: INCHIKEY WXNXCEHXYPACJF-ZETCQYMHSA-N
CH$LINK: CHEMSPIDER 64075
CH$LINK: COMPTOX DTXSID6045870

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-990
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 174.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 174.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 660865
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$SPLASH: splash10-000i-9000000000-2ff9b9bdda66f85786fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.039 C3H5+ 1 41.0386 9.41
  43.0184 C2H3O+ 1 43.0178 13.95
  43.0542 C3H7+ 1 43.0542 0.46
  44.0505 C2H6N+ 1 44.0495 23.16
  45.0574 C2H7N+ 1 45.0573 2.89
  53.0376 C4H5+ 1 53.0386 -18.77
  60.0452 C2H6NO+ 1 60.0444 13.4
  69.0706 C5H9+ 1 69.0699 10.26
  86.0967 C5H12N+ 1 86.0964 3.57
  128.1042 C7H14NO+ 1 128.107 -22.15
  132.1012 C6H14NO2+ 1 132.1019 -5.47
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.039 1378.6 22
  43.0184 7221.7 116
  43.0542 7467.6 120
  44.0505 10545.5 169
  45.0574 152.1 2
  53.0376 74.1 1
  60.0452 78.3 1
  69.0706 542.2 8
  86.0967 62106 999
  128.1042 300.2 4
  132.1012 1494.2 24
//