MassBank Record: ET130804



 OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET130804
RECORD_TITLE: OCP_211.0633_15.3; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.2 min AC$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: splash10-0006-2900000000-c594d243d7a560b9a12b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0443 C3H6NO+ 1 72.0444 -0.7 79.0543 C6H7+ 1 79.0542 1.43 81.07 C6H9+ 1 81.0699 1.15 91.0541 C7H7+ 1 91.0542 -0.95 95.0854 C7H11+ 1 95.0855 -1.02 105.07 C8H9+ 1 105.0699 1.08 107.0852 C8H11+ 1 107.0855 -3.43 117.0575 C8H7N+ 1 117.0573 1.7 118.0652 C8H8N+ 1 118.0651 0.71 119.0729 C8H9N+ 1 119.073 -0.26 125.0153 C7H6Cl+ 1 125.0153 0.37 138.0103 C7H5ClN+ 2 138.0105 -1.62 140.0261 C7H7ClN+ 2 140.0262 -0.45 154.0419 C8H9ClN+ 1 154.0418 0.69 182.0364 C9H9ClNO+ 1 182.0367 -1.64 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 72.0443 24322.4 348 79.0543 1109.9 15 81.07 2415.4 34 91.0541 1706.9 24 95.0854 1920.7 27 105.07 1700 24 107.0852 1565.7 22 117.0575 1557.2 22 118.0652 2262 32 119.0729 7572.2 108 125.0153 1407.3 20 138.0103 2350 33 140.0261 69692 999 154.0419 22859 327 182.0364 5472.5 78 //