ACCESSION: MSBNK-Antwerp_Univ-METOX_P102203_FB57
RECORD_TITLE: N-ACETYLPHENYLALANINE; 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 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

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 167.0385
MS$FOCUSED_ION: PRECURSOR_M/Z 208.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 271084
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$SPLASH: splash10-0umi-6900000000-540342ce57701e29f55a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0342 C2H4N+ 1 42.0338 8.73
  43.0187 C2H3O+ 1 43.0178 19.22
  51.0228 C4H3+ 1 51.0229 -1.87
  65.0371 C5H5+ 1 65.0386 -22.89
  68.0504 C4H6N+ 1 68.0495 13.54
  77.0372 C6H5+ 1 77.0386 -18.1
  79.053 C6H7+ 1 79.0542 -16.12
  80.048 C2H8O3+ 2 80.0468 14.53
  91.0532 C7H7+ 1 91.0542 -11.7
  93.0691 C7H9+ 1 93.0699 -8.06
  98.0951 C3H14O3+ 2 98.0937 13.54
  102.0446 C8H6+ 1 102.0464 -17.97
  103.0521 C8H7+ 1 103.0542 -20.77
  117.0439 C4H7NO3+ 1 117.042 15.72
  118.0627 C5H10O3+ 2 118.0624 2.51
  119.0721 C8H9N+ 2 119.073 -7.22
  120.0785 C5H12O3+ 2 120.0781 3.11
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  42.0342 591.9 46
  43.0187 1121.5 88
  51.0228 912.3 71
  65.0371 500.3 39
  68.0504 262.1 20
  77.0372 7096.1 558
  79.053 1342.2 105
  80.048 251.5 19
  91.0532 2947.5 232
  93.0691 964.2 75
  98.0951 97.4 7
  102.0446 419.1 33
  103.0521 12682.6 999
  117.0439 39.1 3
  118.0627 482.3 37
  119.0721 174.1 13
  120.0785 6902.5 543
//