ACCESSION: MSBNK-Eawag_Additional_Specs-ET130802
RECORD_TITLE: OCP_211.0633_15.3; 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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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$SPLASH: splash10-03di-2890000000-82f50799dd5cb573542f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.55
  95.0856 C7H11+ 1 95.0855 1.09
  107.0856 C8H11+ 1 107.0855 0.5
  123.0803 C8H11O+ 1 123.0804 -0.91
  140.0261 C7H7ClN+ 2 140.0262 -0.31
  154.0419 C8H9ClN+ 1 154.0418 0.3
  182.037 C9H9ClNO+ 1 182.0367 1.38
  183.0685 C9H12ClN2+ 1 183.0684 0.81
  211.0634 C10H12ClN2O+ 1 211.0633 0.63
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0444 27287.7 277
  95.0856 2054.3 20
  107.0856 1890 19
  123.0803 1862.2 18
  140.0261 38538.3 391
  154.0419 9882.8 100
  182.037 6296.6 64
  183.0685 35965.7 365
  211.0634 98220 999
//