MassBank Record: ET130802



 OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET130802
RECORD_TITLE: OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 30; 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 1308

CH$NAME: OCP_211.0633_15.3 CH$NAME: 1-(2-Chlorophenyl)piperazin-2-one CH$NAME: 1-(2-chlorophenyl)piperazin-2-one CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C10H11ClN2O CH$EXACT_MASS: 210.0560 CH$SMILES: N/A CH$IUPAC: N/A CH$LINK: CAS 197967-66-1
AC$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 30 (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$CHROMATOGRAPHY: RETENTION_TIME 15.2 min AC$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: splash10-03di-2890000000-82f50799dd5cb573542f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0444 C3H6NO+ 1 72.0444 0.55 95.0856 C7H11+ 1 95.0855 1.09 107.0856 C8H11+ 1 107.0855 0.5 123.0803 C8H11O+ 1 123.0804 -0.91 140.0261 C7H7ClN+ 2 140.0262 -0.31 154.0419 C8H9ClN+ 1 154.0418 0.3 182.037 C9H9ClNO+ 1 182.0367 1.38 183.0685 C9H12ClN2+ 1 183.0684 0.81 211.0634 C10H12ClN2O+ 1 211.0633 0.63 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 72.0444 27287.7 277 95.0856 2054.3 20 107.0856 1890 19 123.0803 1862.2 18 140.0261 38538.3 391 154.0419 9882.8 100 182.037 6296.6 64 183.0685 35965.7 365 211.0634 98220 999 //