MassBank Record: ET110706



 NPE_255.1491_11.0; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET110706
RECORD_TITLE: NPE_255.1491_11.0; LC-ESI-QFT; MS2; CE: 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 11.4 min AC$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: splash10-014i-1900000000-f3fa1860fa4313434ee9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0541 C4H7+ 1 55.0542 -2.66 57.0698 C4H9+ 1 57.0699 -1.87 67.054 C5H7+ 1 67.0542 -3.38 69.0698 C5H9+ 1 69.0699 -0.68 79.054 C6H7+ 1 79.0542 -3.12 81.0696 C6H9+ 1 81.0699 -3.17 91.0542 C7H7+ 1 91.0542 -0.07 95.0853 C7H11+ 1 95.0855 -2.7 105.0701 C8H9+ 1 105.0699 2.03 110.0601 C6H8NO+ 1 110.06 0.54 117.0572 C8H7N+ 1 117.0573 -0.6 118.065 C8H8N+ 1 118.0651 -0.64 119.0727 C8H9N+ 1 119.073 -1.69 167.0729 C12H9N+ 1 167.073 0 168.0807 C12H10N+ 1 168.0808 -0.21 194.0965 C14H12N+ 1 194.0964 0.54 195.1046 C14H13N+ 1 195.1043 1.64 196.1121 C14H14N+ 1 196.1121 -0.13 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 55.0541 5115.8 26 57.0698 1040.4 5 67.054 3782.5 19 69.0698 1868.2 9 79.054 3514.6 18 81.0696 1767.3 9 91.0542 45957.3 240 95.0853 1715.1 8 105.0701 1631.8 8 110.0601 2057.4 10 117.0572 13643.8 71 118.065 27842.6 145 119.0727 6487.2 33 167.0729 190692.8 999 168.0807 145723.2 763 194.0965 6872.9 36 195.1046 3682.3 19 196.1121 42410.1 222 //