MassBank Record: ET111302



 NPE_241.1335_10.8; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET111302
RECORD_TITLE: NPE_241.1335_10.8; LC-ESI-QFT; MS2; CE: 30; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1113

CH$NAME: NPE_241.1335_10.8 CH$NAME: N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16N2O CH$EXACT_MASS: 240.1263 CH$SMILES: O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1 CH$IUPAC: InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18) CH$LINK: INCHIKEY BRZLPCQEKPAETF-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 10.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 241.1335 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$SPLASH: splash10-0005-0950000000-79c5b6731013384531eb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.054 C4H7+ 1 55.0542 -3.39 57.0697 C4H9+ 1 57.0699 -3.27 69.0696 C5H9+ 1 69.0699 -3.72 71.0492 C4H7O+ 1 71.0491 0.69 83.0852 C6H11+ 1 83.0855 -3.57 95.0856 C7H11+ 1 95.0855 0.66 105.0334 C7H5O+ 1 105.0335 -0.87 121.1011 C9H13+ 1 121.1012 -0.96 135.1171 C10H15+ 1 135.1168 1.65 181.1223 C11H17O2+ 1 181.1223 -0.14 196.112 C14H14N+ 1 196.1121 -0.28 210.0913 C14H12NO+ 1 210.0913 0 213.1393 C14H17N2+ 1 213.1386 3.03 223.1227 C15H15N2+ 1 223.123 -1.05 241.1335 C15H17N2O+ 1 241.1335 -0.21 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 55.054 1414.7 5 57.0697 3463.6 13 69.0696 1519.2 5 71.0492 928 3 83.0852 1026.1 3 95.0856 1759.8 6 105.0334 16775.9 63 121.1011 2990.9 11 135.1171 853.9 3 181.1223 2043.7 7 196.112 262688.3 999 210.0913 1764 6 213.1393 4869.6 18 223.1227 6018.6 22 241.1335 162604.7 618 //