MassBank Record: ET131204



 OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET131204
RECORD_TITLE: OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0arv-9500000000-a5ca181dd893c1506b0a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0541 C5H7+ 1 67.0542 -2.34 71.0491 C4H7O+ 1 71.0491 -0.44 79.0543 C6H7+ 1 79.0542 1.05 81.0697 C6H9+ 1 81.0699 -2.67 91.0541 C7H7+ 1 91.0542 -1.83 93.0697 C7H9+ 1 93.0699 -2.01 95.0491 C6H7O+ 1 95.0491 -0.12 95.0856 C7H11+ 1 95.0855 0.88 105.0697 C8H9+ 1 105.0699 -1.87 107.086 C8H11+ 1 107.0855 4.14 109.0647 C7H9O+ 1 109.0648 -0.56 119.0855 C9H11+ 1 119.0855 -0.31 138.0104 C7H5ClN+ 2 138.0105 -0.75 193.0524 C10H10ClN2+ 1 193.0527 -1.36 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 67.0541 2911.5 529 71.0491 1649.3 300 79.0543 4807.1 874 81.0697 5489.5 999 91.0541 5050.1 919 93.0697 1727.2 314 95.0491 2539.4 462 95.0856 4667.6 849 105.0697 1579.6 287 107.086 4182.4 761 109.0647 4450.6 809 119.0855 2067.9 376 138.0104 2872.9 522 193.0524 1854.4 337 //