MassBank Record: ET050303



 DEP_174.1277_10.3; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET050303
RECORD_TITLE: DEP_174.1277_10.3; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 503

CH$NAME: DEP_174.1277_10.3 CH$NAME: N-desmethyldeprenyl (Desmethylselegiline) CH$NAME: 1-phenyl-N-prop-2-ynylpropan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C12H15N CH$EXACT_MASS: 173.1204 CH$SMILES: CC(CC1=CC=CC=C1)NCC#C CH$IUPAC: InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3 CH$LINK: CAS 18913-84-3 CH$LINK: PUBCHEM CID:200718 CH$LINK: INCHIKEY UUFAJPMQSFXDFR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 173756
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 10.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 174.1275 MS$FOCUSED_ION: PRECURSOR_M/Z 174.1277 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$SPLASH: splash10-0006-9000000000-f7166ddc3273f0356d9f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0231 C5H3+ 1 63.0229 2.28 65.0387 C5H5+ 1 65.0386 2.21 79.0539 C6H7+ 1 79.0542 -3.63 91.054 C7H7+ 1 91.0542 -2.05 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 63.0231 79130.9 1 65.0387 1959566 43 79.0539 56155.4 1 91.054 45017504 999 //