MassBank Record: RP000402



 L-Phenylalanine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP000402
RECORD_TITLE: L-Phenylalanine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 4

CH$NAME: L-Phenylalanine CH$NAME: (2S)-2-azaniumyl-3-phenylpropanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C9H11NO2 CH$EXACT_MASS: 165.07898 CH$SMILES: c1ccc(cc1)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: CAS 63-91-2 CH$LINK: CHEBI 58095 CH$LINK: KEGG C00079 CH$LINK: PUBCHEM CID:6140 CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N CH$LINK: CHEMSPIDER 5910
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.410 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 166.0857 MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-1900000000-c424f2fde18ece76dc6f PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 77.0382 1654 8 79.0538 10420 55 80.0491 208 1 91.0537 2558 13 93.0694 11870 63 94.0643 248 1 94.073 804 4 95.0485 996 5 102.0464 192 1 103.0541 38194 203 104.0571 2496 13 105.0437 222 1 105.0702 368 1 107.049 9238 49 108.0521 660 3 118.0648 310 1 120.0807 187882 999 121.084 14440 76 131.0486 1462 7 166.0867 310 1 //