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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)

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
//

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