MassBank Record: AU211904



 Deprenyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU211904
RECORD_TITLE: Deprenyl; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2119

CH$NAME: Deprenyl CH$NAME: selegiline CH$NAME: (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H17N CH$EXACT_MASS: 187.1360995 CH$SMILES: C[C@H](CC1=CC=CC=C1)N(C)CC#C CH$IUPAC: InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 CH$LINK: CAS 14611-51-9 CH$LINK: CHEBI 9086 CH$LINK: KEGG C07245 CH$LINK: PUBCHEM CID:26757 CH$LINK: INCHIKEY MEZLKOACVSPNER-GFCCVEGCSA-N CH$LINK: CHEMSPIDER 24930 CH$LINK: COMPTOX DTXSID6023575
AC$INSTRUMENT: Bruker maXis Impact 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 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 188.1426 MS$FOCUSED_ION: PRECURSOR_M/Z 188.1434 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-014i-0900000000-5dd9d5d9fd58b17db25a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0548 C9H7+ 1 115.0542 4.58 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 115.0548 348 999 //

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