ACCESSION: MSBNK-Keio_Univ-KO002201
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-2900000000-2e77f5a51bec17ed674e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  40.900 29703.0 7
  43.100 138614.0 35
  44.700 34653.5 9
  56.900 103960.5 26
  59.100 94059.5 24
  67.300 14851.5 4
  73.700 138614.0 35
  79.200 138614.0 35
  84.200 193069.5 49
  85.300 59406.0 15
  91.100 89109.0 22
  93.200 202970.5 51
  95.000 79208.0 20
  98.900 69307.0 17
  103.100 1529704.5 386
  104.900 34653.5 9
  107.200 64356.5 16
  117.300 19802.0 5
  120.100 3960400.0 999
  130.600 34653.5 9
  148.600 39604.0 10
//