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MassBank Record: ET130202

OCP_297.1002_16.5; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: ET130202
RECORD_TITLE: OCP_297.1002_16.5; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-004i-0390000000-d72fa1f8dac148056c29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  101.0233 C4H5O3+ 1 101.0233 0.09
  124.0761 C7H10NO+ 2 124.0757 3.54
  126.055 C6H8NO2+ 2 126.055 0.28
  154.0421 C8H9ClN+ 1 154.0418 2.19
  170.0814 C8H12NO3+ 2 170.0812 1.24
  194.061 C10H11ClN2+ 1 194.0605 2.54
  195.0684 C10H12ClN2+ 2 195.0684 0.4
  197.084 C10H14ClN2+ 2 197.084 0.04
  223.0639 C11H12ClN2O+ 2 223.0633 2.79
  251.0945 C13H16ClN2O+ 1 251.0946 -0.23
  254.0579 C12H13ClNO3+ 1 254.0578 0.36
  261.0784 C14H14ClN2O+ 1 261.0789 -2.06
  279.0896 C14H16ClN2O2+ 1 279.0895 0.28
  297.1001 C14H18ClN2O3+ 1 297.1 0.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  101.0233 28961.3 26
  124.0761 2408.2 2
  126.055 79234.9 72
  154.0421 23099.2 21
  170.0814 19464.6 17
  194.061 15828.1 14
  195.0684 86956 79
  197.084 203020.3 186
  223.0639 1904.5 1
  251.0945 49545.2 45
  254.0579 27945.7 25
  261.0784 3369 3
  279.0896 1086749.6 999
  297.1001 108687.9 99
//

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