MassBank Record: ET110702



 NPE_255.1491_11.0; 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: ET110702
RECORD_TITLE: NPE_255.1491_11.0; 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 1107

CH$NAME: NPE_255.1491_11.0 CH$NAME: N-acetyl-N-didemethylpheniramine CH$NAME: N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H18N2O CH$EXACT_MASS: 254.1419 CH$SMILES: CC(=O)NCCC(C1=CC=CC=C1)C1=NC=CC=C1 CH$IUPAC: InChI=1S/C16H18N2O/c1-13(19)17-12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-18-16/h2-9,11,15H,10,12H2,1H3,(H,17,19) CH$LINK: PUBCHEM CID:524049 CH$LINK: INCHIKEY ZMNXZIWMJCGGHP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 457019
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.4 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 255.1492 MS$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: splash10-0002-0930000000-9e4cf63de0c74a719edb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 0.06 57.0698 C4H9+ 1 57.0699 -1.69 69.0697 C5H9+ 1 69.0699 -2.41 71.0854 C5H11+ 1 71.0855 -1.78 83.0853 C6H11+ 1 83.0855 -2.49 85.1009 C6H13+ 1 85.1012 -3.02 95.0854 C7H11+ 1 95.0855 -1.75 97.1009 C7H13+ 1 97.1012 -2.95 121.101 C9H13+ 1 121.1012 -1.38 135.1169 C10H15+ 1 135.1168 0.54 196.112 C14H14N+ 1 196.1121 -0.28 227.1548 C15H19N2+ 1 227.1543 2.27 255.1491 C16H19N2O+ 1 255.1492 -0.19 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 55.0542 1348.1 3 57.0698 3326 8 69.0697 3753.9 9 71.0854 1687.3 4 83.0853 3370.7 8 85.1009 914.4 2 95.0854 1366.7 3 97.1009 1460.5 3 121.101 1337 3 135.1169 3051.3 7 196.112 385221.2 999 227.1548 17927 46 255.1491 119325.6 309 //