ACCESSION: MSBNK-IPB_Halle-PB006081
RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2701
COMMENT: CONFIDENCE confident structure

CH$NAME: Phenylalanine
CH$NAME: (2S)-2-amino-3-phenylpropanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$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: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:6140
CH$LINK: COMPTOX DTXSID4040763

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-48fb6ee11fb845efdcf3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  103.052 120.120 11
  104.056 10.010 0
  117.055 50.050 4
  118.064 430.430 42
  119.070 250.250 24
  119.981 10.010 0
  120.079 10000.000 999
  120.339 10.010 0
  121.082 850.851 84
  122.084 10.010 0
  131.049 40.040 3
//