MassBank Record: KO001565

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L-(-)-Phenylalanine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: OC(=O)C([H])(N)Cc(c1)cccc1
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$LINK: COMPTOX DTXSID4040763
CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: KEGG C00079
CH$LINK: NIKKAJI J9.175H
CH$LINK: PUBCHEM SID:3379

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.
  42.0 148515.0 7.0
  45.1 108911.0 5.0
  64.8 59406.0 3.0
  70.0 29703.0 1.0
  71.9 5816840.0 266.0
  77.1 475248.0 22.0
  91.2 1059410.0 48.0
  92.3 2.18812E7 999.0
  95.0 49505.0 2.0
  103.0 1.49654E7 683.0
  115.7 29703.0 1.0
  118.1 500000.0 23.0
  118.4 153466.0 7.0
  120.1 44554.5 2.0
  146.5 262376.0 12.0
  147.2 3069310.0 140.0
  148.8 24752.5 1.0
  163.9 222772.0 10.0
//