ACCESSION: MSBNK-Keio_Univ-KO001565
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 164
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f6x-9500000000-cc11290a37615f24e16e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.000 148515.0 7
  45.100 108911.0 5
  64.800 59406.0 3
  70.000 29703.0 1
  71.900 5816837.5 266
  77.100 475248.0 22
  91.200 1059407.0 48
  92.300 21881210.0 999
  95.000 49505.0 2
  103.000 14965361.5 683
  115.700 29703.0 1
  118.100 500000.5 23
  118.400 153465.5 7
  120.100 44554.5 2
  146.500 262376.5 12
  147.200 3069310.0 140
  148.800 24752.5 1
  163.900 222772.5 10
//