MassBank Record: RP000403



 L-Phenylalanine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP000403
RECORD_TITLE: L-Phenylalanine; LC-ESI-QTOF; MS2; CE: 40; 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 40 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: splash10-0fb9-9400000000-3a8b01e13c9856511685 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 51.0224 1708 11 53.0381 4352 30 63.0224 164 1 65.0382 5624 39 67.0537 342 2 74.0234 244 1 75.0234 228 1 77.0381 142592 999 78.0417 7674 53 79.0538 40838 286 80.0493 2046 14 80.0573 2150 15 81.0332 1000 7 81.0533 206 1 91.0539 48500 339 92.0492 544 3 92.0573 3104 21 93.0572 954 6 93.0697 13352 93 94.0645 838 5 94.0733 1054 7 95.0488 39260 275 96.0523 1980 13 102.0461 4204 29 103.054 123888 867 104.0572 9096 63 105.0445 14386 100 107.0484 496 3 117.0581 178 1 118.065 820 5 119.0734 948 6 120.0806 11736 82 121.0842 1302 9 //