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MassBank Record: ET131203

OCP_211.0633_14.3; 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: ET131203
RECORD_TITLE: OCP_211.0633_14.3; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-0aou-6900000000-11d88fbfcc044efbb94a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.4
  71.0491 C4H7O+ 1 71.0491 0.12
  81.07 C6H9+ 1 81.0699 1.4
  83.0492 C5H7O+ 1 83.0491 0.23
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0699 C7H9+ 1 93.0699 -0.29
  95.0491 C6H7O+ 1 95.0491 -0.12
  95.0857 C7H11+ 1 95.0855 1.3
  105.0697 C8H9+ 1 105.0699 -1.97
  107.0853 C8H11+ 1 107.0855 -1.93
  109.0649 C7H9O+ 2 109.0648 0.54
  111.0806 C7H11O+ 1 111.0804 1.07
  119.086 C9H11+ 1 119.0855 3.64
  123.0806 C8H11O+ 1 123.0804 1.37
  166.0416 C9H9ClN+ 1 166.0418 -0.98
  193.053 C10H10ClN2+ 1 193.0527 1.59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0542 2212.3 487
  71.0491 1320.6 291
  81.07 2440.7 538
  83.0492 1118.3 246
  91.0541 2359.6 520
  93.0699 2024.4 446
  95.0491 2123.6 468
  95.0857 2309.8 509
  105.0697 2300.8 507
  107.0853 2614.2 576
  109.0649 4264.6 940
  111.0806 1803.9 397
  119.086 1194.1 263
  123.0806 4494.5 991
  166.0416 2508.4 553
  193.053 4529.8 999
//

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