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) \n

ACCESSION: EQ327509
RECORD_TITLE: Deprenyl; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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 26757 CH$LINK: INCHIKEY MEZLKOACVSPNER-GFCCVEGCSA-N CH$LINK: CHEMSPIDER 24930
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 //