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MassBank Record: EQ327509

Deprenyl; 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: EQ327509
RECORD_TITLE: Deprenyl; 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 3275

CH$NAME: Deprenyl
CH$NAME: Selegiline
CH$NAME: (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H17N
CH$EXACT_MASS: 187.13610
CH$SMILES: C[C@H](Cc1ccccc1)N(C)CC#C
CH$IUPAC: InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
CH$LINK: CAS 14611-51-9
CH$LINK: CHEBI 9086
CH$LINK: KEGG C07245
CH$LINK: PUBCHEM CID:26757
CH$LINK: INCHIKEY MEZLKOACVSPNER-GFCCVEGCSA-N
CH$LINK: CHEMSPIDER 24930
CH$LINK: COMPTOX DTXSID6023575

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 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 188.1433
MS$FOCUSED_ION: PRECURSOR_M/Z 188.1434
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$SPLASH: splash10-014i-9000000000-9ffe56a68f1c8b8e43a1
PK$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 1.01
  53.9975 C2NO+ 1 53.9974 0.55
  56.0495 C3H6N+ 1 56.0495 0.79
  58.0652 C3H8N+ 1 58.0651 1.11
  61.0073 C5H+ 1 61.0073 0.06
  62.0151 C5H2+ 1 62.0151 0.46
  63.023 C5H3+ 1 63.0229 0.69
  64.0306 C5H4+ 1 64.0308 -2.52
  65.0386 C5H5+ 1 65.0386 0.36
  77.0385 C6H5+ 1 77.0386 -0.47
  78.0088 C3N3+ 1 78.0087 0.98
  78.0464 C6H6+ 1 78.0464 0.49
  89.0387 C7H5+ 1 89.0386 1.16
  90.0465 C7H6+ 1 90.0464 0.65
  91.0543 C7H7+ 1 91.0542 0.59
  95.0492 C6H7O+ 1 95.0491 0.93
  103.0543 C8H7+ 1 103.0542 0.52
  105.0448 C6H5N2+ 1 105.0447 1.1
  115.0542 C9H7+ 1 115.0542 0.12
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0152 6452585 26
  51.023 10175442 41
  53.0022 7917616.5 32
  53.0386 1134292.5 4
  53.9975 1866358.2 7
  56.0495 297634.6 1
  58.0652 2817084 11
  61.0073 805961.1 3
  62.0151 4859094 19
  63.023 26708042 109
  64.0306 289603.4 1
  65.0386 243505088 999
  77.0385 2355921 9
  78.0088 298451.2 1
  78.0464 2301864.8 9
  89.0387 1618187.2 6
  90.0465 292182.2 1
  91.0543 120096008 492
  95.0492 3308028.5 13
  103.0543 1771599.8 7
  105.0448 1628379.9 6
  115.0542 274200.9 1
//

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