ACCESSION: MSBNK-Keio_Univ-KO003670
RECORD_TITLE: L-(-)-Phenylalanine; 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 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 50 V

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

PK$SPLASH: splash10-0fb9-9300000000-e3023e2a20fe1c5fe987
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  40.900 178218.0 10
  42.200 49505.0 3
  43.200 94059.5 5
  44.900 534654.0 31
  50.600 59406.0 3
  59.000 39604.0 2
  65.000 430693.5 25
  65.900 74257.5 4
  73.200 123762.5 7
  77.000 17425760.0 999
  79.000 1683170.0 96
  80.200 168317.0 10
  91.000 4985153.5 286
  92.400 69307.0 4
  93.200 450495.5 26
  95.100 1173268.5 67
  101.900 747525.5 43
  102.900 9896049.5 567
  104.000 84158.5 5
  105.100 79208.0 5
  117.200 24752.5 1
  118.200 410891.5 24
  119.200 113861.5 7
  120.200 500000.5 29
//