ACCESSION: MSBNK-Eawag_Additional_Specs-ET130301
RECORD_TITLE: OCP_295.0845_17.0; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1303

CH$NAME: OCP_295.0845_17.0
CH$NAME: N-fumaryl-o-Chloropiperarzine
CH$NAME: (E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₄H₁₅ClN₂O₃
CH$EXACT_MASS: 294.0771
CH$SMILES: OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
CH$IUPAC: InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
CH$LINK: PUBCHEM CID:17279890
CH$LINK: INCHIKEY AXXAWJZEEQXNHQ-AATRIKPKSA-N
CH$LINK: CHEMSPIDER 23371805
CH$LINK: COMPTOX DTXSID70891568

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 17.0 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 295.0844
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$SPLASH: splash10-0002-0090000000-cf00e8bb414eaf1ad2ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.06 C7H8NO+ 2 122.06 -0.08
  140.0707 C7H10NO2+ 2 140.0706 0.82
  142.0499 C6H8NO3+ 2 142.0499 0.07
  168.0656 C8H10NO3+ 2 168.0655 0.48
  197.0839 C10H14ClN2+ 2 197.084 -0.72
  252.0422 C12H11ClNO3+ 1 252.0422 -0.15
  295.0844 C14H16ClN2O3+ 1 295.0844 0.15
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  122.06 8640.7 12
  140.0707 2200.4 3
  142.0499 1735.1 2
  168.0656 45007.5 65
  197.0839 6009 8
  252.0422 77720.6 112
  295.0844 687754.9 999
//