ACCESSION: MSBNK-Eawag-EQ346107
RECORD_TITLE: R-Deprenyl N-Oxide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0006-9000000000-817d3091ef7e75a9394c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.23
  51.0228 C4H3+ 1 51.0229 -2.28
  53.0022 C3HO+ 1 53.0022 0.73
  56.0495 C3H6N+ 1 56.0495 0.26
  63.023 C5H3+ 1 63.0229 0.37
  65.0386 C5H5+ 1 65.0386 0.21
  68.0495 C4H6N+ 1 68.0495 0.21
  74.06 C3H8NO+ 1 74.06 -0.68
  77.0386 C6H5+ 1 77.0386 -0.22
  78.0465 C6H6+ 1 78.0464 1.52
  79.0543 C6H7+ 1 79.0542 0.8
  91.0542 C7H7+ 1 91.0542 0.26
  95.0492 C6H7O+ 1 95.0491 0.3
  103.0543 C8H7+ 1 103.0542 0.71
  115.0542 C9H7+ 1 115.0542 -0.06
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0151 640766.2 1
  51.0228 938047.1 1
  53.0022 1676093.4 2
  56.0495 757871.1 1
  63.023 5339697 8
  65.0386 147407040 235
  68.0495 15154739 24
  74.06 1008461.8 1
  77.0386 808314 1
  78.0465 1108994 1
  79.0543 764144.1 1
  91.0542 625300352 999
  95.0492 1510696.4 2
  103.0543 1003597.9 1
  115.0542 667214.4 1
//