ACCESSION: MSBNK-Eawag_Additional_Specs-ET131204
RECORD_TITLE: OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0arv-9500000000-a5ca181dd893c1506b0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.34
  71.0491 C4H7O+ 1 71.0491 -0.44
  79.0543 C6H7+ 1 79.0542 1.05
  81.0697 C6H9+ 1 81.0699 -2.67
  91.0541 C7H7+ 1 91.0542 -1.83
  93.0697 C7H9+ 1 93.0699 -2.01
  95.0491 C6H7O+ 1 95.0491 -0.12
  95.0856 C7H11+ 1 95.0855 0.88
  105.0697 C8H9+ 1 105.0699 -1.87
  107.086 C8H11+ 1 107.0855 4.14
  109.0647 C7H9O+ 1 109.0648 -0.56
  119.0855 C9H11+ 1 119.0855 -0.31
  138.0104 C7H5ClN+ 2 138.0105 -0.75
  193.0524 C10H10ClN2+ 1 193.0527 -1.36
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67.0541 2911.5 529
  71.0491 1649.3 300
  79.0543 4807.1 874
  81.0697 5489.5 999
  91.0541 5050.1 919
  93.0697 1727.2 314
  95.0491 2539.4 462
  95.0856 4667.6 849
  105.0697 1579.6 287
  107.086 4182.4 761
  109.0647 4450.6 809
  119.0855 2067.9 376
  138.0104 2872.9 522
  193.0524 1854.4 337
//