MassBank Record: ET110105



 NPE_325.1547_12.8; 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: ET110105
RECORD_TITLE: NPE_325.1547_12.8; 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 1101

CH$NAME: NPE_325.1547_12.8 CH$NAME: N-furmarylnorpheniramine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C19H20N2O3 CH$EXACT_MASS: 324.1474 CH$SMILES: CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)\C=C\C(O)=O CH$IUPAC: InChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)/b11-10+ CH$LINK: INCHIKEY NQGDWANJMZMGLN-ZHACJKMWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 12.6 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 325.1547 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$SPLASH: splash10-014i-0900000000-50fcc6d5fdeff5f517bc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 1.11 58.0651 C3H8N+ 1 58.0651 -0.96 65.0384 C5H5+ 1 65.0386 -2.72 84.0807 C5H10N+ 1 84.0808 -1.02 86.0962 C5H12N+ 1 86.0964 -3.09 91.0542 C7H7+ 1 91.0542 -0.29 92.0494 C6H6N+ 1 92.0495 -1.04 94.0651 C6H8N+ 1 94.0651 -0.59 103.054 C8H7+ 1 103.0542 -2.49 110.06 C6H8NO+ 1 110.06 -0.73 115.0541 C9H7+ 1 115.0542 -1.01 117.0572 C8H7N+ 1 117.0573 -0.69 117.0696 C9H9+ 1 117.0699 -2.45 118.065 C8H8N+ 1 118.0651 -1.15 119.0728 C8H9N+ 1 119.073 -1.01 129.0693 C10H9+ 1 129.0699 -4.08 141.0696 C11H9+ 1 141.0699 -1.96 167.0729 C12H9N+ 1 167.073 -0.42 168.0807 C12H10N+ 1 168.0808 -0.57 169.0881 C12H11N+ 1 169.0886 -2.78 180.0806 C13H10N+ 1 180.0808 -0.98 181.0886 C13H11N+ 1 181.0886 -0.23 193.0882 C14H11N+ 1 193.0886 -2.33 194.0963 C14H12N+ 1 194.0964 -0.65 195.1043 C14H13N+ 1 195.1043 0.3 196.1119 C14H14N+ 1 196.1121 -0.79 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 53.0022 1232 1 58.0651 1237.8 1 65.0384 6979.6 8 84.0807 1468.5 1 86.0962 5500.4 6 91.0542 167529.8 196 92.0494 4250.4 4 94.0651 1971.8 2 103.054 2006.3 2 110.06 12424 14 115.0541 1590.6 1 117.0572 40202.6 47 117.0696 2266.7 2 118.065 100666 117 119.0728 24059.2 28 129.0693 2055.7 2 141.0696 3981.5 4 167.0729 654387.2 765 168.0807 853650.9 999 169.0881 1177.7 1 180.0806 14841.9 17 181.0886 13807.6 16 193.0882 1729.3 2 194.0963 40476 47 195.1043 12595.7 14 196.1119 529979.4 620 //