MassBank Record: PB000408



 Phenylalanine; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000408
RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-69b2bf3d6d4d6984237b PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 79.055 83.644 7 93.071 136.084 12 103.056 1514.958 150 107.051 247.872 23 120.083 10000.000 999 121.085 90.228 8 131.050 116.517 10 //