ACCESSION: MSBNK-Keio_Univ-KO002198
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4l-1960000000-20faf15c3d02bbe80ad2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.200 242574.5 23
  53.900 19802.0 2
  61.200 19802.0 2
  68.000 495050.0 46
  74.000 331683.5 31
  82.200 1049506.0 98
  85.900 34653.5 3
  86.700 34653.5 3
  100.400 34653.5 3
  101.000 207921.0 19
  101.900 24752.5 2
  105.200 19802.0 2
  107.200 153465.5 14
  108.200 39604.0 4
  116.900 153465.5 14
  120.100 500000.5 46
  129.200 39604.0 4
  131.000 168317.0 16
  135.100 64356.5 6
  135.900 24752.5 2
  144.400 34653.5 3
  146.900 84158.5 8
  148.200 405941.0 38
  153.200 34653.5 3
  153.900 74257.5 7
  162.100 3024755.5 281
  166.300 2668319.5 248
  172.200 29703.0 3
  173.100 351485.5 33
  174.200 14851.5 1
  176.000 782179.0 73
  190.200 1653467.0 154
  191.500 4341588.5 403
  193.900 14851.5 1
  208.100 10752486.0 999
//