MassBank Record: ET130302



 OCP_295.0845_17.0; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130302
RECORD_TITLE: OCP_295.0845_17.0; 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
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$LINK: CHEMSPIDER 23371805
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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, 3x150mm, 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: splash10-0udj-0790000000-56ef1501070b2b84471f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.065 C4H8N+ 1 70.0651 -1.94 99.0075 C4H3O3+ 1 99.0077 -1.72 119.073 C8H9N+ 1 119.073 0.41 122.0601 C7H8NO+ 2 122.06 0.16 140.0706 C7H10NO2+ 2 140.0706 0.11 142.0502 C6H8NO3+ 2 142.0499 2.19 150.055 C8H8NO2+ 2 150.055 0.57 154.042 C8H9ClN+ 2 154.0418 1.21 168.0655 C8H10NO3+ 2 168.0655 0 195.0681 C10H12ClN2+ 2 195.0684 -1.24 197.0841 C10H14ClN2+ 2 197.084 0.44 252.0423 C12H11ClNO3+ 1 252.0422 0.41 295.0844 C14H16ClN2O3+ 1 295.0844 0.15 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 70.065 1272.4 4 99.0075 13396.2 52 119.073 1453.9 5 122.0601 91614.9 359 140.0706 43962.2 172 142.0502 15670.9 61 150.055 11751.4 46 154.042 28776.1 112 168.0655 121202.1 475 195.0681 9895 38 197.0841 40692.7 159 252.0423 254418.6 999 295.0844 156430 614 //