ACCESSION: MSBNK-Keio_Univ-KO008853
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-IT; MS3; m/z: 208/166; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO008852

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.55/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 208/166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-f2ecfcae80713de17150
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  103.1 66.58 2
  107.1 37.57 1
  114.1 7.00 1
  120.1 42937.70 999
  121.0 424.89 10
  121.7 19.19 1
  123.2 9.71 1
  131.0 642.10 15
  132.1 10.33 1
  136.8 8.86 1
  148.0 222.97 5
  149.0 1056.74 25
  149.7 15.48 1
  166.0 249.07 6
  167.0 19.76 1
  174.0 10.81 1
  175.2 4.67 1
  179.1 17.67 1
  183.1 4.86 1
  187.2 17.81 1
  189.1 5.19 1
  211.1 4.05 1
  229.1 6.76 1
//