ACCESSION: MSBNK-Keio_Univ-KO003666
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0900000000-9b908abfcb63153d60b3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.000 99010.0 1
  73.100 8663375.0 68
  76.300 59406.0 1
  79.000 24752.5 1
  82.800 19802.0 1
  87.400 69307.0 1
  89.000 64356.5 1
  91.100 168317.0 1
  93.000 39604.0 1
  93.400 49505.0 1
  103.200 311881.5 2
  104.200 39604.0 1
  105.100 2668319.5 21
  105.900 2920795.0 23
  107.000 792080.0 6
  108.200 188119.0 1
  116.100 29703.0 1
  117.000 836634.5 7
  120.200 56554512.0 443
  120.900 79208.0 1
  122.200 44554.5 1
  124.700 24752.5 1
  131.200 4222776.5 33
  134.000 39604.0 1
  148.200 485149.0 4
  149.300 44104004.5 346
  166.300 127406068.0 999
  184.100 49505.0 1
//