MassBank Record: KO003666

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L-(-)-Phenylalanine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: 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: 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: 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.
  59.0 99010.0 1.0
  73.1 8663380.0 68.0
  76.3 59406.0 1.0
  79.0 24752.5 1.0
  82.8 19802.0 1.0
  87.4 69307.0 1.0
  89.0 64356.5 1.0
  91.1 168317.0 1.0
  93.0 39604.0 1.0
  93.4 49505.0 1.0
  103.2 311882.0 2.0
  104.2 39604.0 1.0
  105.1 2668320.0 21.0
  105.9 2920800.0 23.0
  107.0 792080.0 6.0
  108.2 188119.0 1.0
  116.1 29703.0 1.0
  117.0 836634.0 7.0
  120.2 5.65545E7 443.0
  120.9 79208.0 1.0
  122.2 44554.5 1.0
  124.7 24752.5 1.0
  131.2 4222780.0 33.0
  134.0 39604.0 1.0
  148.2 485149.0 4.0
  149.3 4.4104E7 346.0
  166.3 1.27406E8 999.0
  184.1 49505.0 1.0
//