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MassBank Record: KO000134

N-Acetylphenylalanine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000134
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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 SID:6328
CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID20883539

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 206
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-2920000000-7447f1e30d868cae5af6
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  42.000 74257.5 1
  58.200 12133675.5 59
  58.700 19802.0 1
  68.400 19802.0 1
  70.100 13658429.5 66
  72.200 737624.5 4
  84.600 54455.5 1
  91.000 45475293.0 220
  102.000 39604.0 1
  103.000 6930700.0 34
  114.800 64356.5 1
  118.100 113861.5 1
  119.000 34653.5 1
  120.000 39604.0 1
  133.900 178218.0 1
  134.300 69307.0 1
  145.000 178218.0 1
  146.300 217822.0 1
  147.000 48381236.5 234
  160.000 128713.0 1
  162.200 3138617.0 15
  164.200 206262582.5 999
  182.200 24752.5 1
  188.000 103960.5 1
  206.400 68604029.0 332
//

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