ACCESSION: MSBNK-Keio_Univ-KO008854
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-IT; MS3; m/z: 208/162; [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 0.60/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 208/162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-0d8dd7876525745785ff
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  100.0 27.14 1
  103.2 39.23 1
  113.1 3.64 1
  113.9 11.86 1
  118.1 2.50 1
  119.2 10.50 1
  120.1 54507.97 999
  120.7 27.87 1
  121.6 26.27 1
  122.3 22.73 1
  138.7 13.41 1
  145.0 6.36 1
  162.0 210.33 4
  163.0 18.14 1
  175.0 8.18 1
  187.0 45.73 1
  229.1 43.14 1
//