MassBank Record: ET130806



 OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET130806
RECORD_TITLE: OCP_211.0633_15.3; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.2 min AC$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-3900000000-c5267da7a83f25560184 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 3.03 72.0444 C3H6NO+ 1 72.0444 -0.28 79.0543 C6H7+ 1 79.0542 1.05 81.07 C6H9+ 1 81.0699 1.77 91.0542 C7H7+ 1 91.0542 -0.18 95.0492 C6H7O+ 2 95.0491 0.51 95.0858 C7H11+ 1 95.0855 3.29 105.0449 C6H5N2+ 1 105.0447 1.57 105.0699 C8H9+ 1 105.0699 0.41 117.0569 C8H7N+ 1 117.0573 -3.25 118.0652 C8H8N+ 1 118.0651 0.46 119.073 C8H9N+ 1 119.073 -0.01 125.0151 C7H6Cl+ 1 125.0153 -1.23 140.0262 C7H7ClN+ 2 140.0262 0.19 154.0419 C8H9ClN+ 1 154.0418 0.89 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 67.0544 2914 84 72.0444 5960.4 172 79.0543 2839.3 82 81.07 2259.7 65 91.0542 6761.6 195 95.0492 8355 241 95.0858 1377.1 39 105.0449 2744.7 79 105.0699 1879.3 54 117.0569 1800.9 52 118.0652 20090.4 580 119.073 8475.7 245 125.0151 4645 134 140.0262 34544.6 999 154.0419 6403.2 185 //