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MassBank Record: EQ346108

R-Deprenyl N-Oxide; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ346108
RECORD_TITLE: R-Deprenyl N-Oxide; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3461

CH$NAME: R-Deprenyl N-Oxide
CH$NAME: Methyl(1-phenyl-2-propanyl)2-propyn-1-ylamine 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: 203.13101
CH$SMILES: CC(CC1=CC=CC=C1)[N+](C)(CC#C)[O-]
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 204.1383
MS$FOCUSED_ION: PRECURSOR_M/Z 204.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00kf-9000000000-85cb3ee5328acceb6be6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 0.92
  53.0386 C4H5+ 1 53.0386 0.25
  53.9975 C2NO+ 1 53.9974 1.3
  56.0495 C3H6N+ 1 56.0495 1.15
  62.0151 C5H2+ 1 62.0151 -0.02
  63.023 C5H3+ 1 63.0229 0.53
  65.0386 C5H5+ 1 65.0386 0.21
  67.9893 C3O2+ 1 67.9893 0.43
  68.0495 C4H6N+ 1 68.0495 0.36
  74.06 C3H8NO+ 1 74.06 -0.68
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0464 C6H6+ 1 78.0464 0.49
  79.0542 C6H7+ 1 79.0542 -0.46
  89.0385 C7H5+ 1 89.0386 -0.75
  90.0463 C7H6+ 1 90.0464 -1.46
  91.0543 C7H7+ 1 91.0542 0.48
  95.0492 C6H7O+ 1 95.0491 0.2
  103.0542 C8H7+ 1 103.0542 0.13
  105.0448 C6H5N2+ 1 105.0447 0.91
  115.0542 C9H7+ 1 115.0542 0.03
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0151 2871420 9
  51.023 2585735.8 8
  53.0022 5113820.5 16
  53.0386 976019.1 3
  53.9975 1059125.2 3
  56.0495 1385342.6 4
  62.0151 1870156.6 6
  63.023 15612492 50
  65.0386 258673968 842
  67.9893 1156164.8 3
  68.0495 8769092 28
  74.06 526788.1 1
  77.0386 2202073.5 7
  78.0464 2042249.2 6
  79.0542 763632.5 2
  89.0385 1473177.1 4
  90.0463 446797.3 1
  91.0543 306735552 999
  95.0492 2953981.2 9
  103.0542 1714007.2 5
  105.0448 1559746.8 5
  115.0542 1032889.7 3
//

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