MassBank Record: ET110203



 NPE_327.1704_12.2; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET110203
RECORD_TITLE: NPE_327.1704_12.2; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-0002-0900000000-f9ce2f3cf59fd98bf7c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0544 C7H7+ 1 91.0542 1.46 101.0235 C4H5O3+ 1 101.0233 2.17 167.0727 C12H9N+ 1 167.073 -1.56 168.0806 C12H10N+ 1 168.0808 -1.16 196.1119 C14H14N+ 1 196.1121 -0.79 327.1697 C19H23N2O3+ 1 327.1703 -1.83 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 91.0544 5868.4 1 101.0235 6765.2 1 167.0727 43318.7 11 168.0806 85733.4 22 196.1119 3743940 999 327.1697 7267.9 1 //