MassBank Record: ET130306



 OCP_295.0845_17.0; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130306
RECORD_TITLE: OCP_295.0845_17.0; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0gi0-5900000000-f2f51fc56206cc8a29ba PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 1 53.0022 3.38 71.0128 C3H3O2+ 1 71.0128 0.34 78.0337 C5H4N+ 1 78.0338 -1.1 80.0492 C5H6N+ 1 80.0495 -3.94 91.0542 C7H7+ 1 91.0542 -0.51 92.0621 C7H8+ 1 92.0621 0.52 94.065 C6H8N+ 1 94.0651 -0.91 96.0444 C5H6NO+ 2 96.0444 0.62 99.0076 C4H3O3+ 1 99.0077 -0.81 104.0495 C7H6N+ 1 104.0495 -0.15 117.0572 C8H7N+ 1 117.0573 -0.69 118.0652 C8H8N+ 1 118.0651 0.38 119.073 C8H9N+ 1 119.073 0.33 122.06 C7H8NO+ 2 122.06 -0.08 132.0679 C8H8N2+ 1 132.0682 -2.04 138.0103 C10H2O+ 2 138.01 1.69 140.0259 C10H4O+ 2 140.0257 1.6 154.0418 C8H9ClN+ 2 154.0418 0.11 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 53.0024 48924.8 620 71.0128 17384.6 220 78.0337 3151.2 39 80.0492 2011.6 25 91.0542 18963.5 240 92.0621 2669.3 33 94.065 8457.5 107 96.0444 24665 312 99.0076 22306 283 104.0495 6035.9 76 117.0572 6101 77 118.0652 78730.1 999 119.073 37736.9 478 122.06 65129.2 826 132.0679 1982.1 25 138.0103 3388.6 42 140.0259 1760 22 154.0418 49896 633 //