ACCESSION: MSBNK-Keio_Univ-KO000135
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-0lxy-8900000000-3b53da8f8106adfdd677
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.000 34653.5 1
  42.200 1084159.5 28
  43.200 178218.0 5
  58.200 28341612.5 719
  70.000 5163371.5 131
  72.100 4920797.0 125
  77.300 193069.5 5
  84.000 158416.0 4
  90.300 49505.0 1
  91.100 39381227.5 999
  92.600 19802.0 1
  101.500 49505.0 1
  103.000 22628735.5 574
  106.600 9901.0 1
  115.200 163366.5 4
  117.900 227723.0 6
  118.500 123762.5 3
  119.100 29703.0 1
  129.900 19802.0 1
  132.800 49505.0 1
  133.800 183168.5 5
  134.300 99010.0 3
  144.800 153465.5 4
  146.200 178218.0 5
  147.200 34757460.5 882
  150.300 64356.5 2
  160.000 183168.5 5
  162.300 79208.0 2
  164.200 29920822.0 759
  188.400 74257.5 2
  190.100 168317.0 4
  206.400 3945548.5 100
//