ACCESSION: MSBNK-Antwerp_Univ-METOX_P102202_F638
RECORD_TITLE: N-ACETYLPHENYLALANINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.15
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 1022

CH$NAME: N-ACETYLPHENYLALANINE
CH$NAME: N-Acetyl-L-phenylalanine
CH$NAME: (2S)-2-acetamido-3-phenylpropanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₃NO₃
CH$EXACT_MASS: 207.0895
CH$SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
CH$LINK: CAS 2018-61-3
CH$LINK: CHEBI 16259
CH$LINK: KEGG C03519
CH$LINK: PUBCHEM CID:74839
CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N
CH$LINK: CHEMSPIDER 67404
CH$LINK: COMPTOX DTXSID20883539

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-976
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$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 208.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 764331
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$SPLASH: splash10-00di-0900000000-a53945e5378b0b804dca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0372 C6H5+ 1 77.0386 -18.08
  91.0543 C7H7+ 1 91.0542 1.32
  103.0523 C8H7+ 1 103.0542 -18.81
  107.0472 C7H7O+ 1 107.0491 -18.52
  120.0788 C5H12O3+ 2 120.0781 5.61
  149.0568 C9H9O2+ 1 149.0597 -19.65
  162.0892 C10H12NO+ 1 162.0913 -13.46
  166.0844 C9H12NO2+ 1 166.0863 -11.01
  190.0871 C11H12NO2+ 1 190.0863 4.35
  208.0935 C11H14NO3+ 1 208.0968 -15.99
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0372 900.4 12
  91.0543 593.2 8
  103.0523 4107.9 55
  107.0472 313.1 4
  120.0788 73983.8 999
  149.0568 850.5 11
  162.0892 7874.3 106
  166.0844 12075.8 163
  190.0871 403.2 5
  208.0935 557.4 7
//