MassBank Record: ET131202



 OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET131202
RECORD_TITLE: OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-06r6-2930000000-57c5214f1c4e013bb51c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0697 C7H9+ 1 93.0699 -1.36 95.0494 C6H7O+ 2 95.0491 3.14 99.044 C5H7O2+ 1 99.0441 -0.67 105.0697 C8H9+ 1 105.0699 -2.06 107.0854 C8H11+ 1 107.0855 -1.46 109.0644 C7H9O+ 1 109.0648 -4.05 111.0801 C7H11O+ 1 111.0804 -2.8 123.0809 C8H11O+ 1 123.0804 3.97 135.0804 C9H11O+ 1 135.0804 -0.31 151.075 C9H11O2+ 2 151.0754 -2.56 166.0426 C9H9ClN+ 1 166.0418 4.8 193.0522 C10H10ClN2+ 1 193.0527 -2.45 211.0629 C10H12ClN2O+ 1 211.0633 -1.6 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 93.0697 1631.8 255 95.0494 1249.7 195 99.044 1709.4 267 105.0697 1328 207 107.0854 2132.8 333 109.0644 1921.3 300 111.0801 1209.6 189 123.0809 1498.1 234 135.0804 1488 232 151.075 1893.7 296 166.0426 1255.5 196 193.0522 6339.8 991 211.0629 6388.2 999 //