MassBank Record: ET140201



 PAR_174.09141_15.0; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET140201
RECORD_TITLE: PAR_174.09141_15.0; LC-ESI-QFT; MS2; CE: 15; 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 Identification confirmed with Reference Standard synthesized at Eawag  (Level 1)
COMMENT: INTERNAL_ID 1402

CH$NAME: PAR_174.09141_15.0 CH$NAME: Pargyline formamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C11H11NO CH$EXACT_MASS: 173.0841 CH$SMILES: O=CN(CC#C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C11H11NO/c1-2-8-12(10-13)9-11-6-4-3-5-7-11/h1,3-7,10H,8-9H2 CH$LINK: INCHIKEY MOSRXMRJDACECK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 29338402
AC$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 (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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 60.0809 MS$FOCUSED_ION: PRECURSOR_M/Z 174.0913 MS$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: splash10-0006-9100000000-9ae1e80434d52913b66d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.9 68.0496 C4H6N+ 1 68.0495 1.83 91.0543 C7H7+ 1 91.0542 1.03 95.0854 C7H11+ 1 95.0855 -1.02 96.0446 C5H6NO+ 1 96.0444 2.18 96.089 C2H12N2O2+ 1 96.0893 -3.53 104.0498 C7H6N+ 1 104.0495 3.02 128.0622 C10H8+ 1 128.0621 1.08 129.0701 C10H9+ 1 129.0699 1.58 174.0915 C11H12NO+ 1 174.0913 0.8 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 65.0387 2201.5 3 68.0496 4938.7 7 91.0543 675704.9 999 95.0854 1583.6 2 96.0446 15399.9 22 96.089 12679.5 18 104.0498 1394.6 2 128.0622 4776.5 7 129.0701 56835.6 84 174.0915 51841.8 76 //