MassBank Record: ET030105



 CPP_387.1471_17.0; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET030105
RECORD_TITLE: CPP_387.1471_17.0; LC-ESI-QFT; MS2; CE: 75; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 301

CH$NAME: CPP_387.1471_17.0 CH$NAME: N-succinyl-1[(4-chlorophenyl)phenylmethyl]piperazine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C21H23ClN2O3 CH$EXACT_MASS: 386.1397 CH$SMILES: OC(=O)CCC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 CH$IUPAC: InChI=1S/C21H23ClN2O3/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)24-14-12-23(13-15-24)19(25)10-11-20(26)27/h1-9,21H,10-15H2,(H,26,27) CH$LINK: INCHIKEY PZFKWKDGOCAIDK-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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 16.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 387.147 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$SPLASH: splash10-014i-0900000000-c8f80178c9ff4daaa7f7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0807 C3H10N+ 1 60.0808 -0.59 79.0542 C6H7+ 1 79.0542 -0.84 91.0539 C7H7+ 1 91.0542 -3.26 105.0699 C8H9+ 1 105.0699 0.6 165.0699 C13H9+ 1 165.0699 0.38 166.0778 C13H10+ 1 166.0777 0.47 201.0473 C13H10Cl+ 1 201.0466 3.76 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 60.0807 1148.8 22 79.0542 1446.3 28 91.0539 3996.1 77 105.0699 4614.3 89 165.0699 36929.5 716 166.0778 51512.1 999 201.0473 1067.9 20 //