MassBank Record: ET130606



 OCP_283.0845_16.2; 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: ET130606
RECORD_TITLE: OCP_283.0845_16.2; 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 1306

CH$NAME: OCP_283.0845_16.2 CH$NAME: N-malonyl-o-Chloropiperarzine CH$NAME: 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropanoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C13H15ClN2O3 CH$EXACT_MASS: 282.0771 CH$SMILES: OC(=O)CC(=O)N1CCN(CC1)c1ccccc1Cl CH$IUPAC: InChI=1S/C13H15ClN2O3/c14-10-3-1-2-4-11(10)15-5-7-16(8-6-15)12(17)9-13(18)19/h1-4H,5-9H2,(H,18,19) CH$LINK: PUBCHEM CID:62230060 CH$LINK: INCHIKEY XHCNVUPFYLKTEJ-UHFFFAOYSA-N
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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 16.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 214.0896 MS$FOCUSED_ION: PRECURSOR_M/Z 283.0844 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$SPLASH: splash10-014i-0900000000-e023d7d8562183632bed PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0287 C3H4NO+ 1 70.0287 -0.29 70.0649 C4H8N+ 1 70.0651 -2.51 118.065 C8H8N+ 1 118.0651 -0.98 119.073 C8H9N+ 1 119.073 0.25 138.0105 C7H5ClN+ 2 138.0105 -0.31 140.0258 C10H4O+ 2 140.0257 0.74 154.0418 C8H9ClN+ 2 154.0418 0.11 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 70.0287 7906.7 234 70.0649 2088.3 61 118.065 33708.7 999 119.073 25980.7 769 138.0105 5724.3 169 140.0258 1861.7 55 154.0418 25622 759 //