ACCESSION: MSBNK-Eawag_Additional_Specs-ET131206
RECORD_TITLE: OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 90; 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 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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-002f-9100000000-1dd425beb258bbbdb3b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.05
  79.0541 C6H7+ 1 79.0542 -1.85
  81.0699 C6H9+ 1 81.0699 -0.08
  83.049 C5H7O+ 1 83.0491 -1.7
  91.0539 C7H7+ 1 91.0542 -3.48
  95.0489 C6H7O+ 1 95.0491 -2.75
  105.0698 C8H9+ 1 105.0699 -0.73
  138.0106 C7H5ClN+ 2 138.0105 0.92
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  67.0542 2649.4 355
  79.0541 7035.2 945
  81.0699 2220.9 298
  83.049 1361.2 182
  91.0539 7437 999
  95.0489 2755.9 370
  105.0698 2161.6 290
  138.0106 2341.9 314
//