ACCESSION: MSBNK-Eawag_Additional_Specs-ET131201
RECORD_TITLE: OCP_211.0633_14.3; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-03dj-4970000000-ce0b8fde6b7122cde578
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0493 C6H7O+ 2 95.0491 1.56
  95.0856 C7H11+ 1 95.0855 0.45
  99.044 C5H7O2+ 1 99.0441 -0.77
  109.0651 C7H9O+ 2 109.0648 2.74
  119.085 C9H11+ 1 119.0855 -4
  123.0809 C8H11O+ 1 123.0804 3.81
  135.0806 C9H11O+ 1 135.0804 1.32
  151.0759 C9H11O2+ 1 151.0754 3.8
  193.0524 C10H10ClN2+ 1 193.0527 -1.67
  211.0632 C10H12ClN2O+ 1 211.0633 -0.46
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  95.0493 1244 132
  95.0856 2557.5 273
  99.044 1488.2 159
  109.0651 1932.5 206
  119.085 1082.3 115
  123.0809 1396.6 149
  135.0806 1870.7 199
  151.0759 1949.5 208
  193.0524 2782.4 297
  211.0632 9348.9 999
//