MassBank Record: ET130805



 OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET130805
RECORD_TITLE: OCP_211.0633_15.3; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.2 min AC$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: splash10-00kf-2900000000-667e081d74dbdf7ab2f1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0445 C3H6NO+ 1 72.0444 1.66 79.054 C6H7+ 1 79.0542 -2.99 81.07 C6H9+ 1 81.0699 1.52 91.0543 C7H7+ 1 91.0542 1.35 93.0698 C7H9+ 1 93.0699 -0.39 95.0491 C6H7O+ 1 95.0491 -0.12 95.0853 C7H11+ 1 95.0855 -2.17 105.0448 C6H5N2+ 1 105.0447 0.53 107.0853 C8H11+ 1 107.0855 -2.49 109.0645 C7H9O+ 1 109.0648 -3.04 118.0653 C8H8N+ 1 118.0651 1.31 119.073 C8H9N+ 1 119.073 0.67 123.0805 C8H11O+ 1 123.0804 0.31 125.015 C7H6Cl+ 1 125.0153 -1.79 138.0106 C7H5ClN+ 2 138.0105 0.92 140.0262 C7H7ClN+ 2 140.0262 0.12 154.0417 C8H9ClN+ 1 154.0418 -0.61 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 72.0445 11288.5 226 79.054 1285.6 25 81.07 5051.6 101 91.0543 2752.9 55 93.0698 1803.7 36 95.0491 4733.2 95 95.0853 1978.8 39 105.0448 1242.9 24 107.0853 1654.4 33 109.0645 1411.5 28 118.0653 14011.3 281 119.073 10861.1 218 123.0805 1465.4 29 125.015 2192.8 44 138.0106 2493 50 140.0262 49719.1 999 154.0417 13523.8 271 //