ACCESSION: MSBNK-Eawag-EQ346104
RECORD_TITLE: R-Deprenyl N-Oxide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0006-9000000000-7a5a7577f676fbf49645
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.87
  68.0495 C4H6N+ 1 68.0495 0.21
  69.0573 C4H7N+ 1 69.0573 0.14
  86.0601 C4H8NO+ 1 86.06 0.23
  91.0542 C7H7+ 1 91.0542 0.15
  119.0856 C9H11+ 1 119.0855 0.45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0385 3015952.5 3
  68.0495 13694196 15
  69.0573 3421777.8 3
  86.0601 34346572 37
  91.0542 910604864 999
  119.0856 22308188 24
//