MassBank Record: ET110804



 NPE_241.1335_10.3; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET110804
RECORD_TITLE: NPE_241.1335_10.3; LC-ESI-QFT; MS2; CE: 60; 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 1108

CH$NAME: NPE_241.1335_10.3 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16N2O CH$EXACT_MASS: 240.1263 CH$SMILES: CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1 CH$IUPAC: InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18) CH$LINK: INCHIKEY CKQJTGWITOTSIE-UHFFFAOYSA-N
AC$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 60 (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: splash10-0002-0900000000-934ce6f916a2934d9f3a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0384 C4H5+ 1 53.0386 -4.08 55.0541 C4H7+ 1 55.0542 -2.66 57.0698 C4H9+ 1 57.0699 -0.99 69.0696 C5H9+ 1 69.0699 -3.28 79.0543 C6H7+ 1 79.0542 0.55 80.0494 C5H6N+ 1 80.0495 -1.44 81.0698 C6H9+ 1 81.0699 -1.07 83.0852 C6H11+ 1 83.0855 -3.57 91.0542 C7H7+ 1 91.0542 0.15 93.07 C7H9+ 1 93.0699 0.79 95.049 C6H7O+ 1 95.0491 -0.96 95.0853 C7H11+ 1 95.0855 -2.81 105.0336 C7H5O+ 1 105.0335 1.23 105.0449 C6H5N2+ 1 105.0447 1.38 107.0855 C8H11+ 1 107.0855 -0.06 118.0649 C8H8N+ 1 118.0651 -2.33 167.0729 C12H9N+ 1 167.073 -0.18 168.0807 C12H10N+ 1 168.0808 -0.15 181.0884 C13H11N+ 1 181.0886 -1 194.0965 C14H12N+ 1 194.0964 0.18 196.1121 C14H14N+ 1 196.1121 -0.13 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 53.0384 930.9 3 55.0541 3716.9 12 57.0698 3204.3 10 69.0696 5688.5 18 79.0543 947.1 3 80.0494 1514.9 4 81.0698 4406.2 14 83.0852 1995.6 6 91.0542 10236.2 33 93.07 1991.4 6 95.049 1800.4 5 95.0853 1400.9 4 105.0336 11576.4 37 105.0449 1376.9 4 107.0855 1278.3 4 118.0649 7749.1 25 167.0729 33380 108 168.0807 76538.2 249 181.0884 1085.5 3 194.0965 1020.2 3 196.1121 306346.8 999 //