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MassBank Record: EQ346109

R-Deprenyl N-Oxide; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+

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

ACCESSION: EQ346109
RECORD_TITLE: R-Deprenyl N-Oxide; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-f164aa71b4d06b9ac7c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 1.05
  53.0022 C3HO+ 1 53.0022 0.92
  53.0386 C4H5+ 1 53.0386 1.38
  53.9975 C2NO+ 1 53.9974 0.55
  56.0495 C3H6N+ 1 56.0495 0.79
  58.0652 C3H8N+ 1 58.0651 1.45
  61.0073 C5H+ 1 61.0073 0.06
  62.0151 C5H2+ 1 62.0151 0.46
  63.023 C5H3+ 1 63.0229 0.69
  65.0386 C5H5+ 1 65.0386 0.36
  67.9893 C3O2+ 1 67.9893 0.14
  68.0495 C4H6N+ 1 68.0495 0.36
  75.0229 C6H3+ 1 75.0229 0.18
  77.0386 C6H5+ 1 77.0386 0.04
  78.0086 C3N3+ 1 78.0087 -0.43
  78.0464 C6H6+ 1 78.0464 0.36
  79.0542 C6H7+ 1 79.0542 0.04
  89.0386 C7H5+ 1 89.0386 0.71
  90.0465 C7H6+ 1 90.0464 1.43
  91.0543 C7H7+ 1 91.0542 0.7
  95.0492 C6H7O+ 1 95.0491 0.72
  102.0466 C8H6+ 1 102.0464 1.65
  103.0543 C8H7+ 1 103.0542 1.1
  105.0448 C6H5N2+ 1 105.0447 0.62
  115.0543 C9H7+ 1 115.0542 0.81
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  50.0152 7641216 34
  51.023 10552259 48
  53.0022 8298456.5 37
  53.0386 1238488.1 5
  53.9975 1855495.5 8
  56.0495 1430473.5 6
  58.0652 219798.3 1
  61.0073 1038146.5 4
  62.0151 4865123 22
  63.023 25741206 117
  65.0386 218470784 999
  67.9893 1641487.8 7
  68.0495 4612847 21
  75.0229 521900.3 2
  77.0386 2714989 12
  78.0086 598368.8 2
  78.0464 3267946.8 14
  79.0542 248348.6 1
  89.0386 1846850.1 8
  90.0465 244725.4 1
  91.0543 105612608 482
  95.0492 3918743.2 17
  102.0466 231388.9 1
  103.0543 2150712.2 9
  105.0448 1998665.8 9
  115.0543 663008.2 3
//

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