MassBank Record: ET110705



 NPE_255.1491_11.0; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET110705
RECORD_TITLE: NPE_255.1491_11.0; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-014j-0900000000-64e8a2ab19f6f289ad61 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -0.12 57.0697 C4H9+ 1 57.0699 -2.4 67.0542 C5H7+ 1 67.0542 -0.4 69.07 C5H9+ 1 69.0699 1.93 79.0546 C6H7+ 1 79.0542 4.6 81.0697 C6H9+ 1 81.0699 -2.06 91.0541 C7H7+ 1 91.0542 -0.95 93.07 C7H9+ 1 93.0699 1.65 105.0694 C8H9+ 1 105.0699 -4.54 107.0854 C8H11+ 1 107.0855 -1.09 110.0602 C6H8NO+ 1 110.06 1.45 117.0576 C8H7N+ 1 117.0573 2.47 118.065 C8H8N+ 1 118.0651 -1.15 119.0731 C8H9N+ 1 119.073 0.92 167.0729 C12H9N+ 1 167.073 0 168.0807 C12H10N+ 1 168.0808 -0.21 181.0884 C13H11N+ 1 181.0886 -1 194.097 C14H12N+ 1 194.0964 3.11 196.1121 C14H14N+ 1 196.1121 -0.08 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 55.0542 5678.6 35 57.0697 3556.3 21 67.0542 1104.4 6 69.07 2930.4 18 79.0546 972.2 5 81.0697 2918.9 17 91.0541 27731.5 170 93.07 1811.8 11 105.0694 1465 9 107.0854 1074.2 6 110.0602 1021.7 6 117.0576 4208.5 25 118.065 16075.5 99 119.0731 3958.2 24 167.0729 99071.9 610 168.0807 158424.9 976 181.0884 1122.4 6 194.097 6007.8 37 196.1121 162072.7 999 //