ACCESSION: MSBNK-Antwerp_Univ-METOX_P101801_FB57
RECORD_TITLE: N-ACETYLLEUCINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 174.1123
MS$FOCUSED_ION: PRECURSOR_M/Z 174.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 274038
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$SPLASH: splash10-0006-9000000000-a6415ca0bcb88743bbb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0389 C3H5+ 1 41.0386 6.78
  43.0183 C2H3O+ 1 43.0178 10.91
  43.0543 C3H7+ 1 43.0542 1.58
  44.0502 C2H6N+ 1 44.0495 16.16
  86.0961 C5H12N+ 1 86.0964 -3.63
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.0389 6577.5 536
  43.0183 9304.8 759
  43.0543 9829.1 802
  44.0502 12238 999
  86.0961 935.2 76
//