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MassBank Record: PB000409

Phenylalanine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: PB000409
RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:40 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)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
CH$LINK: INCHIKEY COLNVLDHVKWLRT-UHFFFAOYSA-N
CH$LINK: KEGG C00079
CH$LINK: PUBCHEM CID:994
CH$LINK: COMPTOX DTXSID9023463

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-2900000000-2865cb7faeead8764cb4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  64.929 69.905 5
  65.039 34.661 2
  77.038 1835.433 182
  79.054 900.313 89
  80.051 57.817 4
  91.055 996.869 98
  93.070 670.502 66
  95.051 260.103 25
  102.047 318.066 30
  103.056 10000.000 999
  104.058 126.702 11
  105.049 182.771 17
  107.051 73.837 6
  118.067 225.297 21
  119.073 190.199 18
  120.083 3411.636 340
  121.085 52.428 4
//

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