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MassBank Record: ET130803

OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET130803
RECORD_TITLE: OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0006-3910000000-f466a69eec1215a8e4c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.54
  72.0444 C3H6NO+ 1 72.0444 0.14
  81.0699 C6H9+ 1 81.0699 0.29
  91.0545 C7H7+ 1 91.0542 2.56
  93.0701 C7H9+ 1 93.0699 2.29
  95.0856 C7H11+ 1 95.0855 0.88
  105.0696 C8H9+ 1 105.0699 -3.11
  107.0858 C8H11+ 1 107.0855 2.18
  109.0644 C7H9O+ 1 109.0648 -3.13
  119.0728 C8H9N+ 1 119.073 -1.6
  123.0804 C8H11O+ 1 123.0804 -0.5
  138.0103 C7H5ClN+ 2 138.0105 -1.76
  140.0262 C7H7ClN+ 2 140.0262 0.19
  154.0417 C8H9ClN+ 1 154.0418 -0.48
  182.0367 C9H9ClNO+ 1 182.0367 0.12
  183.0685 C9H12ClN2+ 1 183.0684 0.53
  211.0634 C10H12ClN2O+ 1 211.0633 0.53
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  67.0543 1154.8 15
  72.0444 36956.3 494
  81.0699 1678.7 22
  91.0545 1663.4 22
  93.0701 1933.5 25
  95.0856 2810.1 37
  105.0696 1398.9 18
  107.0858 1938.3 25
  109.0644 1646.7 22
  119.0728 2854.6 38
  123.0804 1395.2 18
  138.0103 1112.6 14
  140.0262 74708.3 999
  154.0417 17760.2 237
  182.0367 11930.9 159
  183.0685 9187.6 122
  211.0634 17297.9 231
//

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