MassBank Record: ET131203



 OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET131203
RECORD_TITLE: OCP_211.0633_14.3; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 14.1 min AC$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: splash10-0aou-6900000000-11d88fbfcc044efbb94a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.4 71.0491 C4H7O+ 1 71.0491 0.12 81.07 C6H9+ 1 81.0699 1.4 83.0492 C5H7O+ 1 83.0491 0.23 91.0541 C7H7+ 1 91.0542 -0.95 93.0699 C7H9+ 1 93.0699 -0.29 95.0491 C6H7O+ 1 95.0491 -0.12 95.0857 C7H11+ 1 95.0855 1.3 105.0697 C8H9+ 1 105.0699 -1.97 107.0853 C8H11+ 1 107.0855 -1.93 109.0649 C7H9O+ 2 109.0648 0.54 111.0806 C7H11O+ 1 111.0804 1.07 119.086 C9H11+ 1 119.0855 3.64 123.0806 C8H11O+ 1 123.0804 1.37 166.0416 C9H9ClN+ 1 166.0418 -0.98 193.053 C10H10ClN2+ 1 193.0527 1.59 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 67.0542 2212.3 487 71.0491 1320.6 291 81.07 2440.7 538 83.0492 1118.3 246 91.0541 2359.6 520 93.0699 2024.4 446 95.0491 2123.6 468 95.0857 2309.8 509 105.0697 2300.8 507 107.0853 2614.2 576 109.0649 4264.6 940 111.0806 1803.9 397 119.086 1194.1 263 123.0806 4494.5 991 166.0416 2508.4 553 193.053 4529.8 999 //