MassBank Record: KO008854

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N-Acetylphenylalanine; LC-ESI-IT; MS3; m/z: 208/162; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID20883539
CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N
CH$LINK: KEGG C03519
CH$LINK: NIKKAJI J27.562J
CH$LINK: PUBCHEM 6328

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 27.139999389648438 1.0
  103.2 39.22999954223633 1.0
  113.1 3.640000104904175 1.0
  113.9 11.859999656677246 1.0
  118.1 2.5 1.0
  119.2 10.5 1.0
  120.1 54508.0 999.0
  120.7 27.8700008392334 1.0
  121.6 26.270000457763672 1.0
  122.3 22.729999542236328 1.0
  138.7 13.40999984741211 1.0
  145.0 6.360000133514404 1.0
  162.0 210.3300018310547 4.0
  163.0 18.139999389648438 1.0
  175.0 8.180000305175781 1.0
  187.0 45.72999954223633 1.0
  229.1 43.13999938964844 1.0
//