MassBank Record: ET130201



 OCP_297.1002_16.5; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130201
RECORD_TITLE: OCP_297.1002_16.5; LC-ESI-QFT; MS2; CE: 15; 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 Identification confirmed with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1302

CH$NAME: OCP_297.1002_16.5 CH$NAME: N-succinyl-o-Chloropiperarzine CH$NAME: 4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H17ClN2O3 CH$EXACT_MASS: 296.0928 CH$SMILES: OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl CH$IUPAC: InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20) CH$LINK: PUBCHEM CID:28830401 CH$LINK: INCHIKEY FMKKWAHJJLLAOW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 24285690
AC$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 15 (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$CHROMATOGRAPHY: RETENTION_TIME 16.3 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 297.1 MS$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: splash10-002b-0090000000-06d8906f84de3f5889f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 101.0238 C4H5O3+ 1 101.0233 4.94 126.0548 C6H8NO2+ 2 126.055 -1.07 170.0809 C8H12NO3+ 2 170.0812 -1.35 195.0681 C13H9NO+ 2 195.0679 1.2 197.084 C10H14ClN2+ 2 197.084 -0.11 254.0586 C12H13ClNO3+ 1 254.0578 3.12 279.0895 C14H16ClN2O2+ 1 279.0895 0.17 297.1001 C14H18ClN2O3+ 1 297.1 0.08 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 101.0238 6159.2 6 126.0548 6164.7 6 170.0809 6745.1 6 195.0681 2041.8 2 197.084 110475.7 108 254.0586 12408.5 12 279.0895 585139.9 575 297.1001 1015530.3 999 //