ACCESSION: MSBNK-Eawag_Additional_Specs-ET131205
RECORD_TITLE: OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-05ql-9300000000-603c873161ce8d5de38f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.1
  79.0542 C6H7+ 1 79.0542 0.04
  81.0698 C6H9+ 1 81.0699 -0.45
  83.0493 C5H7O+ 1 83.0491 1.55
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0697 C7H9+ 1 93.0699 -1.47
  95.049 C6H7O+ 1 95.0491 -1.8
  95.0856 C7H11+ 1 95.0855 1.09
  105.0697 C8H9+ 1 105.0699 -1.68
  107.0855 C8H11+ 1 107.0855 0.12
  109.0649 C7H9O+ 2 109.0648 1.18
  138.0106 C7H5ClN+ 2 138.0105 0.77
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  67.0542 6028.1 999
  79.0542 5996.6 993
  81.0698 5380.9 891
  83.0493 1903.1 315
  91.0542 5259.6 871
  93.0697 1935.2 320
  95.049 2178 360
  95.0856 1212 200
  105.0697 2534.1 419
  107.0855 2032.9 336
  109.0649 1839 304
  138.0106 5497.8 911
//