MassBank Record: ET130303



 OCP_295.0845_17.0; 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: ET130303
RECORD_TITLE: OCP_295.0845_17.0; 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 1303

CH$NAME: OCP_295.0845_17.0 CH$NAME: N-fumaryl-o-Chloropiperarzine CH$NAME: (E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H15ClN2O3 CH$EXACT_MASS: 294.0771 CH$SMILES: OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl CH$IUPAC: InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+ CH$LINK: PUBCHEM CID:17279890 CH$LINK: INCHIKEY AXXAWJZEEQXNHQ-AATRIKPKSA-N CH$LINK: CHEMSPIDER 23371805
AC$INSTRUMENT: Q Exactive 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$CHROMATOGRAPHY: RETENTION_TIME 17.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 60.0809 MS$FOCUSED_ION: PRECURSOR_M/Z 295.0844 MS$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: splash10-0uk9-1920000000-c3f5e6cdc2c6e24cd617 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 1.68 70.0652 C4H8N+ 1 70.0651 1.35 71.0126 C3H3O2+ 1 71.0128 -2.05 94.065 C6H8N+ 1 94.0651 -1.76 96.0443 C5H6NO+ 1 96.0444 -1.04 98.0601 C5H8NO+ 2 98.06 0.3 99.0078 C4H3O3+ 2 99.0077 0.91 118.0652 C8H8N+ 1 118.0651 0.54 119.0732 C8H9N+ 1 119.073 1.76 122.06 C7H8NO+ 2 122.06 -0.08 132.0681 C8H8N2+ 1 132.0682 -1.06 140.0706 C7H10NO2+ 2 140.0706 0.18 142.0499 C6H8NO3+ 2 142.0499 0.5 150.0551 C8H8NO2+ 2 150.055 1.17 154.0419 C8H9ClN+ 2 154.0418 0.69 161.1071 C10H13N2+ 1 161.1073 -1.46 168.0656 C8H10NO3+ 2 168.0655 0.42 195.0686 C10H12ClN2+ 2 195.0684 1.37 197.084 C10H14ClN2+ 2 197.084 -0.01 252.0423 C12H11ClNO3+ 1 252.0422 0.53 295.0839 C14H16ClN2O3+ 1 295.0844 -1.58 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 53.0023 9199.1 48 70.0652 2295.5 12 71.0126 3390.9 17 94.065 2723.6 14 96.0443 6608.4 34 98.0601 2080 10 99.0078 62403.5 329 118.0652 5966.2 31 119.0732 20412.8 107 122.06 189436.9 999 132.0681 2661 14 140.0706 44632.1 235 142.0499 15358.8 80 150.0551 26058.7 137 154.0419 107183 565 161.1071 5242.8 27 168.0656 33978.6 179 195.0686 7754.6 40 197.084 35313.6 186 252.0423 132018.5 696 295.0839 2310.7 12 //