ACCESSION: MSBNK-Keio_Univ-KO002199
RECORD_TITLE: N-Acetylphenylalanine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-0900000000-891ecddb54dab32f4dce
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  42.800 44554.5 6
  50.100 207921.0 26
  57.200 54455.5 7
  59.000 153465.5 19
  72.500 19802.0 3
  73.700 316832.0 40
  84.200 74257.5 9
  85.100 118812.0 15
  87.400 34653.5 4
  89.200 188119.0 24
  97.300 24752.5 3
  98.700 24752.5 3
  101.300 188119.0 24
  101.800 59406.0 8
  103.300 24752.5 3
  106.100 19802.0 3
  107.000 301980.5 38
  108.400 19802.0 3
  109.100 39604.0 5
  112.900 39604.0 5
  115.300 193069.5 24
  115.500 14851.5 2
  120.100 7905948.5 999
  123.000 14851.5 2
  125.800 19802.0 3
  126.900 29703.0 4
  128.700 19802.0 3
  130.000 94059.5 12
  131.200 237624.0 30
  134.900 54455.5 7
  137.000 19802.0 3
  143.900 69307.0 9
  145.300 29703.0 4
  148.400 143564.5 18
  149.000 198020.0 25
  151.800 34653.5 4
  154.000 29703.0 4
  155.000 34653.5 4
  162.300 955446.5 121
  166.400 1861388.0 235
  173.100 178218.0 23
  176.300 178218.0 23
  190.500 59406.0 8
  191.400 267327.0 34
  208.300 128713.0 16
//