MassBank Record: AU211701



 R-Deprenyl N-Oxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU211701
RECORD_TITLE: R-Deprenyl N-Oxide; LC-ESI-QTOF; MS2; CE: 10 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 2117

CH$NAME: R-Deprenyl N-Oxide CH$NAME: N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H17NO CH$EXACT_MASS: 203.1310142 CH$SMILES: CC(CC1=CC=CC=C1)[N+](C)([O-])CC#C CH$IUPAC: InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3 CH$LINK: CAS 366462-61-5 CH$LINK: PUBCHEM CID:11447032 CH$LINK: INCHIKEY IVFPCTFUZXEDKP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9621885 CH$LINK: COMPTOX DTXSID90891585
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 5.1 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$FOCUSED_ION: BASE_PEAK 204.1374 MS$FOCUSED_ION: PRECURSOR_M/Z 204.1383 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$SPLASH: splash10-0udi-0190000000-4cdda4fa9c544e8caed4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0847 C9H11+ 1 119.0855 -7.31 120.0878 C8[13]CH11+ 1 120.0889 -9.16 204.1375 C13H18NO+ 1 204.1383 -4.02 205.1406 C12[13]CH18NO+ 1 205.1415 -4.39 206.1425 C11[13]C2H18NO+ 1 206.1444 -9.22 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 119.0847 63068 192 120.0878 9920 30 204.1375 327516 999 205.1406 37920 116 206.1425 3408 10 //