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) \n

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
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 //