MassBank Record: ET131206



 OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET131206
RECORD_TITLE: OCP_211.0633_14.3; 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: substance class known (Level 3)
COMMENT: INTERNAL_ID 1312

CH$NAME: OCP_211.0633_14.3 CH$NAME: 4-(2-chlorophenyl)piperazin-2-one CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C10H11ClN2O CH$EXACT_MASS: 210.0560 CH$SMILES: N/A CH$IUPAC: N/A
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.1 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 211.0633 MS$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: splash10-002f-9100000000-1dd425beb258bbbdb3b2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 0.05 79.0541 C6H7+ 1 79.0542 -1.85 81.0699 C6H9+ 1 81.0699 -0.08 83.049 C5H7O+ 1 83.0491 -1.7 91.0539 C7H7+ 1 91.0542 -3.48 95.0489 C6H7O+ 1 95.0491 -2.75 105.0698 C8H9+ 1 105.0699 -0.73 138.0106 C7H5ClN+ 2 138.0105 0.92 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 67.0542 2649.4 355 79.0541 7035.2 945 81.0699 2220.9 298 83.049 1361.2 182 91.0539 7437 999 95.0489 2755.9 370 105.0698 2161.6 290 138.0106 2341.9 314 //