MassBank Record: ET050005



 DEP_188.1433_10.1; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET050005
RECORD_TITLE: DEP_188.1433_10.1; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 500

CH$NAME: DEP_188.1433_10.1 CH$NAME: Deprenyl (Selegiline) CH$NAME: N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C13H17N CH$EXACT_MASS: 187.1361 CH$SMILES: CC(CC1=CC=CC=C1)N(C)CC#C CH$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 CH$LINK: CAS 2323-36-6 CH$LINK: CHEBI 50217 CH$LINK: PUBCHEM CID:5195 CH$LINK: INCHIKEY MEZLKOACVSPNER-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5007
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 188.1436 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$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-0006-9100000000-802ede31c15020d08f7d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0388 C5H5+ 1 65.0386 2.97 70.0654 C4H8N+ 1 70.0651 3.34 91.0543 C7H7+ 1 91.0542 0.59 96.0807 C6H10N+ 1 96.0808 -0.58 119.0856 C9H11+ 1 119.0855 0.78 188.1437 C13H18N+ 1 188.1434 1.88 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 65.0388 309577.2 3 70.0654 5373651 68 91.0543 78505272 999 96.0807 182077.1 2 119.0856 12734919 162 188.1437 1558018 19 //