ACCESSION: MSBNK-Keio_Univ-KO002200
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-QQ; MS2; CE:30 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-1900000000-66240358c350223051f0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  43.100 79208.0 10
  44.900 44554.5 6
  49.700 19802.0 2
  56.900 108911.0 13
  59.000 267327.0 33
  61.100 34653.5 4
  68.900 69307.0 9
  70.700 24752.5 3
  73.600 84158.5 10
  74.200 217822.0 27
  75.400 29703.0 4
  79.200 29703.0 4
  84.200 138614.0 17
  84.900 54455.5 7
  91.000 44554.5 6
  93.100 113861.5 14
  94.900 29703.0 4
  98.700 99010.0 12
  101.400 54455.5 7
  103.300 366337.0 45
  106.700 133663.5 17
  109.100 69307.0 9
  116.900 39604.0 5
  120.300 8074265.5 999
  130.700 133663.5 17
  134.800 39604.0 5
  135.800 34653.5 4
  144.800 29703.0 4
  145.300 64356.5 8
  149.200 39604.0 5
  166.200 69307.0 9
//