MassBank Record: KO008855

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N-Acetylphenylalanine; LC-ESI-IT; MS4; m/z: 208/162/120; [M+H]+

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

ACCESSION: KO008855
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-IT; MS4; m/z: 208/162/120; [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: [MS3] KO008854

CH$NAME: N-Acetylphenylalanine
CH$NAME: N-Acetyl-L-phenylalanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13NO3
CH$EXACT_MASS: 207.08953999999999950887286104261875152587890625
CH$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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.50/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 208/162/120
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0fdo-6900000000-ad4d31f8b5e3e0474416
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  88.0 9.71 123
  91.2 1.45 18
  93.1 78.95 999
  103.1 45.08 570
  120.0 48.13 609
  138.0 1.26 16
  171.0 21.71 275
  187.1 2.73 35
  188.1 6.09 77
  189.1 2.07 26
//