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MassBank Record: EQ346102

R-Deprenyl N-Oxide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

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

ACCESSION: EQ346102
RECORD_TITLE: R-Deprenyl N-Oxide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-014l-9800000000-305553700c6469159257
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.09
  65.0385 C5H5+ 1 65.0386 -1.02
  68.0495 C4H6N+ 1 68.0495 -0.08
  69.0572 C4H7N+ 1 69.0573 -0.88
  77.0383 C6H5+ 1 77.0386 -3.07
  86.06 C4H8NO+ 1 86.06 0
  91.0542 C7H7+ 1 91.0542 0.26
  119.0856 C9H11+ 1 119.0855 0.36
  204.1385 C13H18NO+ 1 204.1383 0.88
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0228 607184.2 1
  65.0385 669513.1 1
  68.0495 2404175 4
  69.0572 509218.9 1
  77.0383 540526.8 1
  86.06 102575512 203
  91.0542 451783008 895
  119.0856 503919008 999
  204.1385 46941976 93
//

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