MassBank Record: ET130803



 OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET130803
RECORD_TITLE: OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-0006-3910000000-f466a69eec1215a8e4c2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0543 C5H7+ 1 67.0542 1.54 72.0444 C3H6NO+ 1 72.0444 0.14 81.0699 C6H9+ 1 81.0699 0.29 91.0545 C7H7+ 1 91.0542 2.56 93.0701 C7H9+ 1 93.0699 2.29 95.0856 C7H11+ 1 95.0855 0.88 105.0696 C8H9+ 1 105.0699 -3.11 107.0858 C8H11+ 1 107.0855 2.18 109.0644 C7H9O+ 1 109.0648 -3.13 119.0728 C8H9N+ 1 119.073 -1.6 123.0804 C8H11O+ 1 123.0804 -0.5 138.0103 C7H5ClN+ 2 138.0105 -1.76 140.0262 C7H7ClN+ 2 140.0262 0.19 154.0417 C8H9ClN+ 1 154.0418 -0.48 182.0367 C9H9ClNO+ 1 182.0367 0.12 183.0685 C9H12ClN2+ 1 183.0684 0.53 211.0634 C10H12ClN2O+ 1 211.0633 0.53 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 67.0543 1154.8 15 72.0444 36956.3 494 81.0699 1678.7 22 91.0545 1663.4 22 93.0701 1933.5 25 95.0856 2810.1 37 105.0696 1398.9 18 107.0858 1938.3 25 109.0644 1646.7 22 119.0728 2854.6 38 123.0804 1395.2 18 138.0103 1112.6 14 140.0262 74708.3 999 154.0417 17760.2 237 182.0367 11930.9 159 183.0685 9187.6 122 211.0634 17297.9 231 //