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MassBank Record: ET130806

OCP_211.0633_15.3; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: ET130806
RECORD_TITLE: OCP_211.0633_15.3; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-00kf-3900000000-c5267da7a83f25560184
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0544 C5H7+ 1 67.0542 3.03
  72.0444 C3H6NO+ 1 72.0444 -0.28
  79.0543 C6H7+ 1 79.0542 1.05
  81.07 C6H9+ 1 81.0699 1.77
  91.0542 C7H7+ 1 91.0542 -0.18
  95.0492 C6H7O+ 2 95.0491 0.51
  95.0858 C7H11+ 1 95.0855 3.29
  105.0449 C6H5N2+ 1 105.0447 1.57
  105.0699 C8H9+ 1 105.0699 0.41
  117.0569 C8H7N+ 1 117.0573 -3.25
  118.0652 C8H8N+ 1 118.0651 0.46
  119.073 C8H9N+ 1 119.073 -0.01
  125.0151 C7H6Cl+ 1 125.0153 -1.23
  140.0262 C7H7ClN+ 2 140.0262 0.19
  154.0419 C8H9ClN+ 1 154.0418 0.89
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0544 2914 84
  72.0444 5960.4 172
  79.0543 2839.3 82
  81.07 2259.7 65
  91.0542 6761.6 195
  95.0492 8355 241
  95.0858 1377.1 39
  105.0449 2744.7 79
  105.0699 1879.3 54
  117.0569 1800.9 52
  118.0652 20090.4 580
  119.073 8475.7 245
  125.0151 4645 134
  140.0262 34544.6 999
  154.0419 6403.2 185
//

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