ACCESSION: MSBNK-Keio_Univ-KO003668
RECORD_TITLE: L-(-)-Phenylalanine; 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 P002

CH$NAME: Phe
CH$NAME: (S)-alpha-Amino-beta-phenylpropionic acid
CH$NAME: L-Phenylalanine
CH$NAME: L-(-)-Phenylalanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.07898
CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CH$LINK: CAS 63-91-2
CH$LINK: CHEBI 17295
CH$LINK: CHEMPDB PHE
CH$LINK: KEGG C00079
CH$LINK: NIKKAJI J9.175H
CH$LINK: PUBCHEM CID:6140
CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID4040763

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-2900000000-20a7d24da0281f5b3b78
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  40.900 435644.0 6
  42.800 118812.0 2
  45.100 1272278.5 19
  55.000 44554.5 1
  57.200 79208.0 1
  59.000 891090.0 13
  62.800 44554.5 1
  64.700 44554.5 1
  73.000 8891098.0 130
  74.000 49505.0 1
  77.200 1108912.0 16
  79.100 3123765.5 46
  80.300 94059.5 1
  86.300 24752.5 1
  89.100 44554.5 1
  91.100 2485151.0 36
  91.900 138614.0 2
  93.000 5356441.0 78
  94.300 113861.5 2
  95.100 183168.5 3
  101.800 168317.0 2
  102.900 30173297.5 441
  104.800 148515.0 2
  107.300 1886140.5 28
  118.000 574258.0 8
  119.300 351485.5 5
  120.200 68341652.5 999
  120.800 108911.0 2
  131.100 445545.0 7
  148.200 54455.5 1
  149.100 797030.5 12
//