MassBank Record: ET110204



 NPE_327.1704_12.2; 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: ET110204
RECORD_TITLE: NPE_327.1704_12.2; 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 1102

CH$NAME: NPE_327.1704_12.2 CH$NAME: N-succinylnorpheniramine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C19H22N2O3 CH$EXACT_MASS: 326.1630 CH$SMILES: CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O CH$IUPAC: InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24) CH$LINK: INCHIKEY WVBWTLRAHFVIAJ-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 11.9 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 327.1703 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$SPLASH: splash10-0002-0900000000-d8d1b26493b80dbee9cd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.38 73.0283 C3H5O2+ 1 73.0284 -1.04 91.0542 C7H7+ 1 91.0542 -0.84 101.0232 C4H5O3+ 1 101.0233 -1.59 110.0598 C6H8NO+ 1 110.06 -2.09 117.0573 C8H7N+ 1 117.0573 0.17 118.065 C8H8N+ 1 118.0651 -1.23 119.073 C8H9N+ 1 119.073 0.25 167.0728 C12H9N+ 1 167.073 -0.66 168.0807 C12H10N+ 1 168.0808 -0.51 180.0806 C13H10N+ 1 180.0808 -0.7 181.0884 C13H11N+ 1 181.0886 -1.27 194.0966 C14H12N+ 1 194.0964 0.69 195.1041 C14H13N+ 1 195.1043 -1.03 196.112 C14H14N+ 1 196.1121 -0.64 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 55.0178 7231 2 73.0283 8753.4 3 91.0542 67920.4 27 101.0232 10809.9 4 110.0598 5513 2 117.0573 8525.8 3 118.065 52847.5 21 119.073 8741.3 3 167.0728 306045.6 123 168.0807 618229.6 249 180.0806 7442.2 2 181.0884 10524.6 4 194.0966 18092.1 7 195.1041 11606.7 4 196.112 2478542 999 //