MassBank Record: ET130604



 OCP_283.0845_16.2; 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: ET130604
RECORD_TITLE: OCP_283.0845_16.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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 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$SPLASH: splash10-0udj-0900000000-40050bb58fc185bee7bc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0287 C3H4NO+ 1 70.0287 -0.29 70.0651 C4H8N+ 1 70.0651 -0.37 112.0756 C6H10NO+ 1 112.0757 -1.25 118.0648 C8H8N+ 1 118.0651 -2.42 119.073 C8H9N+ 1 119.073 -0.01 154.0418 C8H9ClN+ 2 154.0418 0.24 181.0523 C12H7NO+ 2 181.0522 0.52 194.0603 C10H11ClN2+ 2 194.0605 -0.91 197.084 C10H14ClN2+ 2 197.084 -0.17 223.0637 C11H12ClN2O+ 1 223.0633 2.16 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 70.0287 3136.6 43 70.0651 3140.7 43 112.0756 5343.9 73 118.0648 3197 44 119.073 14646.6 202 154.0418 72209.9 999 181.0523 8081.7 111 194.0603 5575 77 197.084 45835.6 634 223.0637 11523.5 159 //