ACCESSION: MSBNK-IPB_Halle-PB000407
RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 251
COMMENT: CONFIDENCE confident structure

CH$NAME: Phenylalanine
CH$NAME: 2-amino-3-phenylpropanoic acid
CH$COMPOUND_CLASS: Natural Product; amiono acid
CH$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$LINK: KEGG C00079
CH$LINK: PUBCHEM CID:6140
CH$LINK: COMPTOX DTXSID4040763

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-6ca8e29805bf8d189cf2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  103.055 132.601 12
  107.050 68.184 5
  120.083 10000.000 999
  121.085 48.797 3
  131.050 344.203 33
  149.060 392.862 38
  166.089 2433.026 242
//