ACCESSION: MSBNK-Keio_Univ-KO003667
RECORD_TITLE: L-(-)-Phenylalanine; 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 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 20 V

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

PK$SPLASH: splash10-00di-1900000000-3ba5964e151bb1d56188
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.200 69307.0 1
  44.900 267327.0 2
  57.300 118812.0 1
  59.000 1242575.5 9
  63.000 59406.0 1
  73.100 25574283.0 185
  74.900 89109.0 1
  77.000 89109.0 1
  79.300 257426.0 2
  87.000 227723.0 2
  89.000 450495.5 3
  91.200 222772.5 2
  93.000 742575.0 5
  94.200 34653.5 1
  98.900 59406.0 1
  102.900 5044559.5 36
  105.100 252475.5 2
  105.900 257426.0 2
  106.800 3752479.0 27
  117.000 297030.0 2
  118.300 89109.0 1
  120.200 138079346.0 999
  121.300 123762.5 1
  131.200 3950499.0 29
  148.000 202970.5 1
  149.300 3732677.0 27
  166.200 1995051.5 14
//