ACCESSION: MSBNK-Keio_Univ-KO008852
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-IT; MS2; m/z: 208; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A067

CH$NAME: N-Acetylphenylalanine
CH$NAME: N-Acetyl-L-phenylalanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃NO₃
CH$EXACT_MASS: 207.08954
CH$SMILES: CC(=O)N[C@H](C(O)=O)Cc(c1)cccc1
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$LINK: NIKKAJI J27.562J
CH$LINK: PUBCHEM 6328
CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID20883539

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-02tc-0900000000-a50ee297bcd74f782611
PK$ANNOTATION: m/z struct. num formula mass
  120.1 1 1 C8H10N 120.08132
  162.0 1 1 C10H12NO 162.09189
  166.0 1 1 C9H12NO2 166.0868
  190.0 0 1 C11H12NO2 190.0868
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  81.2 18.14 1
  83.1 36.12 1
  88.2 43.05 1
  92.2 192.49 1
  93.0 109.67 1
  95.1 33.35 1
  96.0 36.68 1
  99.0 91.73 1
  103.0 265.69 1
  107.0 10.91 1
  110.1 10535.17 38
  111.1 317.56 1
  113.1 46.84 1
  114.1 57.82 1
  120.1 58359.40 208
  120.9 42.19 1
  123.1 274.67 1
  125.0 21.79 1
  126.1 9.30 1
  130.1 8.82 1
  131.0 15.40 1
  132.0 60.52 1
  134.9 14.96 1
  136.0 374.45 1
  137.0 71.96 1
  138.1 238.31 1
  145.1 51.86 1
  146.8 19.51 1
  148.0 3759.31 13
  149.0 387.12 1
  150.0 59.05 1
  150.8 25.72 1
  152.0 737.96 3
  155.1 69.62 1
  161.3 2507.25 9
  162.0 245120.41 874
  163.2 397.95 1
  164.0 118.27 1
  165.3 503.47 2
  166.0 280240.88 999
  166.7 108.48 1
  167.8 45.68 1
  171.1 142.46 1
  172.0 1147.31 4
  174.0 85.34 1
  179.3 84.10 1
  180.0 9781.81 35
  181.1 64.98 1
  182.9 88.82 1
  185.6 26.14 1
  189.2 3376.61 12
  190.0 193250.98 689
  191.0 44.54 1
  206.3 28.21 1
  208.0 882.14 3
  209.1 402.81 1
  213.1 48.43 1
  225.2 13.61 1
  229.1 64.91 1
  246.9 30.30 1
//