MassBank Record: ET110106



 NPE_325.1547_12.8; 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: ET110106
RECORD_TITLE: NPE_325.1547_12.8; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 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$SPLASH: splash10-014i-1900000000-7ef9e8cf3c14aead3c66 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 -0.59 58.0654 C3H8N+ 1 58.0651 3.86 65.0386 C5H5+ 1 65.0386 -0.41 86.0962 C5H12N+ 1 86.0964 -2.16 91.0542 C7H7+ 1 91.0542 -0.62 92.0494 C6H6N+ 1 92.0495 -0.5 94.065 C6H8N+ 1 94.0651 -0.91 103.0542 C8H7+ 1 103.0542 0.13 110.06 C6H8NO+ 1 110.06 -0.28 115.0542 C9H7+ 1 115.0542 -0.06 117.0572 C8H7N+ 1 117.0573 -0.86 117.0702 C9H9+ 1 117.0699 2.51 118.065 C8H8N+ 1 118.0651 -1.06 119.0731 C8H9N+ 1 119.073 1 129.0697 C10H9+ 1 129.0699 -1.06 141.0694 C11H9+ 1 141.0699 -3.02 167.0729 C12H9N+ 1 167.073 -0.42 168.0807 C12H10N+ 1 168.0808 -0.69 180.0805 C13H10N+ 1 180.0808 -1.36 181.0882 C13H11N+ 1 181.0886 -2.27 193.0886 C14H11N+ 1 193.0886 -0.06 194.0963 C14H12N+ 1 194.0964 -0.6 195.1039 C14H13N+ 1 195.1043 -1.8 196.1119 C14H14N+ 1 196.1121 -0.95 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 53.0022 1790.8 1 58.0654 1130.6 1 65.0386 19219.7 19 86.0962 2102.9 2 91.0542 227009 225 92.0494 8022.6 7 94.065 1788.2 1 103.0542 7836 7 110.06 16125.4 16 115.0542 9815.5 9 117.0572 74580.4 74 117.0702 4044.7 4 118.065 135153.2 134 119.0731 20689.8 20 129.0697 2034.9 2 141.0694 9011.6 8 167.0729 1005610.4 999 168.0807 594752.1 590 180.0805 27810.1 27 181.0882 9422.2 9 193.0886 7719.2 7 194.0963 47635.1 47 195.1039 6066.2 6 196.1119 105974 105 //