MassBank Record: ET130603



 OCP_283.0845_16.2; 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: ET130603
RECORD_TITLE: OCP_283.0845_16.2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 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$SPLASH: splash10-0002-0910000000-01d348d5de2502478f48 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0649 C4H8N+ 1 70.0651 -3.65 112.0756 C6H10NO+ 1 112.0757 -0.98 119.0731 C8H9N+ 1 119.073 1.09 154.0418 C8H9ClN+ 2 154.0418 0.24 181.0521 C12H7NO+ 2 181.0522 -0.42 194.0605 C10H11ClN2+ 2 194.0605 -0.09 196.0528 C10H11ClNO+ 2 196.0524 2.31 197.0841 C10H14ClN2+ 2 197.084 0.39 223.0633 C11H12ClN2O+ 1 223.0633 -0.03 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 70.0649 2416.6 19 112.0756 6420.3 50 119.0731 2356.7 18 154.0418 37803.6 297 181.0521 1849.2 14 194.0605 1853.2 14 196.0528 5802.4 45 197.0841 126975.8 999 223.0633 38138.4 300 //