MassBank Record: EQ327508



 Deprenyl; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ327508
RECORD_TITLE: Deprenyl; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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$SPLASH: splash10-00kf-9000000000-106d5900840da599fbd0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 51.023 C4H3+ 1 51.0229 0.66 53.0022 C3HO+ 1 53.0022 0.73 53.0386 C4H5+ 1 53.0386 0.44 53.9975 C2NO+ 1 53.9974 0.55 56.0495 C3H6N+ 1 56.0495 0.26 58.0652 C3H8N+ 1 58.0651 0.59 62.0151 C5H2+ 1 62.0151 -0.35 63.023 C5H3+ 1 63.0229 0.53 65.0386 C5H5+ 1 65.0386 0.36 77.0386 C6H5+ 1 77.0386 0.43 78.0465 C6H6+ 1 78.0464 0.88 79.0542 C6H7+ 1 79.0542 0.3 89.0385 C7H5+ 1 89.0386 -0.52 91.0543 C7H7+ 1 91.0542 0.59 95.0492 C6H7O+ 1 95.0491 1.04 103.0542 C8H7+ 1 103.0542 -0.36 105.0447 C6H5N2+ 1 105.0447 0.05 115.0542 C9H7+ 1 115.0542 -0.06 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 50.0151 2420583 6 51.023 2786928 7 53.0022 5746688 16 53.0386 1021771.9 2 53.9975 952543.9 2 56.0495 678836.2 1 58.0652 2281454.8 6 62.0151 1733560.2 4 63.023 15201432 42 65.0386 286651584 799 77.0386 2069959.9 5 78.0465 1852927.1 5 79.0542 564713.9 1 89.0385 834051.8 2 91.0543 358112352 999 95.0492 2441013.5 6 103.0542 1239245.6 3 105.0447 1264137.5 3 115.0542 884416.9 2 //