ACCESSION: MSBNK-Keio_Univ-KO000137
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4l-9100000000-f015dd2066ebbefec15a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.200 336634.0 36
  42.200 4455450.0 474
  44.800 34653.5 4
  57.300 99010.0 11
  58.200 9381197.5 999
  70.100 148515.0 16
  72.000 1316833.0 140
  77.100 490099.5 52
  84.000 59406.0 6
  91.000 1064357.5 113
  100.800 54455.5 6
  103.100 1569308.5 167
  106.800 29703.0 3
  116.000 163366.5 17
  117.900 306931.0 33
  119.000 14851.5 2
  133.900 49505.0 5
  147.300 168317.0 18
  189.900 39604.0 4
//