MassBank Record: ET130305



 OCP_295.0845_17.0; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130305
RECORD_TITLE: OCP_295.0845_17.0; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0v4j-4900000000-c8cdaec3023e6c51ae29 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 1 53.0022 3.56 56.0494 C3H6N+ 1 56.0495 -1.35 70.0648 C4H8N+ 1 70.0651 -4.08 71.0128 C3H3O2+ 1 71.0128 0.48 80.0495 C5H6N+ 1 80.0495 0.43 91.0542 C7H7+ 1 91.0542 -0.84 92.062 C7H8+ 1 92.0621 -0.34 94.065 C6H8N+ 1 94.0651 -1.65 96.0444 C5H6NO+ 2 96.0444 0.52 99.0077 C4H3O3+ 2 99.0077 0.4 104.0493 C7H6N+ 1 104.0495 -1.3 117.0569 C8H7N+ 1 117.0573 -3.08 118.0652 C8H8N+ 1 118.0651 0.63 119.073 C8H9N+ 1 119.073 0.83 122.06 C7H8NO+ 2 122.06 -0.25 132.068 C8H8N2+ 1 132.0682 -1.21 138.0101 C10H2O+ 2 138.01 0.54 150.0547 C8H8NO2+ 1 150.055 -1.83 154.0419 C8H9ClN+ 2 154.0418 0.3 161.1071 C10H13N2+ 1 161.1073 -1.4 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0024 51918.8 436 56.0494 2402.7 20 70.0648 2715.5 22 71.0128 15684.2 131 80.0495 2370.3 19 91.0542 14258.3 119 92.062 1938.5 16 94.065 9075.4 76 96.0444 23990.7 201 99.0077 54183.7 455 104.0493 3044.1 25 117.0569 2022.2 17 118.0652 53708.6 451 119.073 52396.5 440 122.06 118809.9 999 132.068 3119.8 26 138.0101 5541.8 46 150.0547 6966.1 58 154.0419 85553.4 719 161.1071 2613.5 21 //