MassBank Record: ET110206



 NPE_327.1704_12.2; 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: ET110206
RECORD_TITLE: NPE_327.1704_12.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 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$SPLASH: splash10-014i-1900000000-42667ac8a47c2c101adf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 1.07 65.0386 C5H5+ 1 65.0386 0.05 73.0283 C3H5O2+ 1 73.0284 -0.9 79.054 C6H7+ 1 79.0542 -2.49 80.0494 C5H6N+ 1 80.0495 -1.19 91.0542 C7H7+ 1 91.0542 -0.18 92.0493 C6H6N+ 1 92.0495 -1.47 93.0572 C6H7N+ 1 93.0573 -0.54 94.0652 C6H8N+ 1 94.0651 0.79 101.0234 C4H5O3+ 1 101.0233 0.79 103.0544 C8H7+ 1 103.0542 1.29 105.0449 C6H5N2+ 1 105.0447 1.38 110.06 C6H8NO+ 1 110.06 -0.82 115.0542 C9H7+ 1 115.0542 0.12 117.0572 C8H7N+ 1 117.0573 -0.77 118.065 C8H8N+ 1 118.0651 -0.73 119.0729 C8H9N+ 1 119.073 -0.43 129.0701 C10H9+ 1 129.0699 1.96 152.0622 C12H8+ 1 152.0621 1.11 166.0651 C12H8N+ 1 166.0651 -0.34 167.0729 C12H9N+ 1 167.073 -0.24 168.0807 C12H10N+ 1 168.0808 -0.51 180.0807 C13H10N+ 1 180.0808 -0.25 181.0883 C13H11N+ 1 181.0886 -1.77 194.0962 C14H12N+ 1 194.0964 -1.06 195.1046 C14H13N+ 1 195.1043 1.79 196.1119 C14H14N+ 1 196.1121 -0.79 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 55.0179 16924.8 12 65.0386 21853 15 73.0283 17844.6 12 79.054 1517.2 1 80.0494 4887.9 3 91.0542 299428.5 217 92.0493 9943.6 7 93.0572 7385.1 5 94.0652 2514.2 1 101.0234 2396.5 1 103.0544 6318 4 105.0449 2265.4 1 110.06 25043.3 18 115.0542 9389.7 6 117.0572 99349.9 72 118.065 188636.9 136 119.0729 36506.9 26 129.0701 2540.7 1 152.0622 6297.1 4 166.0651 12342.5 8 167.0729 1376426.2 999 168.0807 983243.2 713 180.0807 36083.8 26 181.0883 15009.4 10 194.0962 68374.6 49 195.1046 13481.5 9 196.1119 248476.8 180 //