ACCESSION: MSBNK-Antwerp_Univ-METOX_P102203_EF88
RECORD_TITLE: N-ACETYLPHENYLALANINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-987
AC$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$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 208.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 404077
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$SPLASH: splash10-00di-0900000000-bc467cfe6d2716c0a75e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0179 C2H3O+ 1 43.0178 0.4
  58.062 H10O3+ 1 58.0624 -7.77
  65.0374 C5H5+ 1 65.0386 -17.61
  79.0526 C6H7+ 1 79.0542 -21.13
  104.0518 C7H6N+ 1 104.0495 22.27
  120.0779 C5H12O3+ 2 120.0781 -1.5
  121.0869 C5H13O3+ 2 121.0859 7.7
  122.0255 C6H4NO2+ 1 122.0237 15.18
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  43.0179 1074.6 25
  58.062 117.6 2
  65.0374 81.4 1
  79.0526 177.4 4
  104.0518 203.6 4
  120.0779 41367.4 999
  121.0869 159.3 3
  122.0255 53 1
//