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MassBank Record: ET130201

OCP_297.1002_16.5; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

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

ACCESSION: ET130201
RECORD_TITLE: OCP_297.1002_16.5; 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 Identification confirmed with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1302

CH$NAME: OCP_297.1002_16.5
CH$NAME: N-succinyl-o-Chloropiperarzine
CH$NAME: 4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H17ClN2O3
CH$EXACT_MASS: 296.0928
CH$SMILES: OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1Cl
CH$IUPAC: InChI=1S/C14H17ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-4H,5-10H2,(H,19,20)
CH$LINK: PUBCHEM CID:28830401
CH$LINK: INCHIKEY FMKKWAHJJLLAOW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24285690
CH$LINK: COMPTOX DTXSID10891567

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 16.3 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 297.1
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$SPLASH: splash10-002b-0090000000-06d8906f84de3f5889f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  101.0238 C4H5O3+ 1 101.0233 4.94
  126.0548 C6H8NO2+ 2 126.055 -1.07
  170.0809 C8H12NO3+ 2 170.0812 -1.35
  195.0681 C13H9NO+ 2 195.0679 1.2
  197.084 C10H14ClN2+ 2 197.084 -0.11
  254.0586 C12H13ClNO3+ 1 254.0578 3.12
  279.0895 C14H16ClN2O2+ 1 279.0895 0.17
  297.1001 C14H18ClN2O3+ 1 297.1 0.08
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  101.0238 6159.2 6
  126.0548 6164.7 6
  170.0809 6745.1 6
  195.0681 2041.8 2
  197.084 110475.7 108
  254.0586 12408.5 12
  279.0895 585139.9 575
  297.1001 1015530.3 999
//

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