MassBank Record: ET130205



 OCP_297.1002_16.5; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET130205
RECORD_TITLE: OCP_297.1002_16.5; 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 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$LINK: CHEMSPIDER 24285690
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.3 min AC$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: splash10-0uxr-2900000000-37c47b5d1c0f955972cb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 3.07 55.0543 C4H7+ 1 55.0542 1.88 56.0496 C3H6N+ 1 56.0495 1.68 68.0495 C4H6N+ 1 68.0495 -0.08 70.0288 C3H4NO+ 1 70.0287 0.57 70.0651 C4H8N+ 1 70.0651 -0.51 73.0284 C3H5O2+ 1 73.0284 0.06 82.065 C5H8N+ 1 82.0651 -1.9 85.0284 C4H5O2+ 1 85.0284 -0.66 91.0541 C7H7+ 1 91.0542 -1.39 92.0619 C7H8+ 1 92.0621 -1.1 98.0601 C5H8NO+ 2 98.06 0.81 101.0233 C4H5O3+ 1 101.0233 -0.3 117.0572 C8H7N+ 1 117.0573 -0.52 118.0652 C8H8N+ 1 118.0651 0.71 119.073 C8H9N+ 1 119.073 0.16 124.0755 C7H10NO+ 1 124.0757 -1.61 126.055 C6H8NO2+ 2 126.055 0.36 130.0651 C9H8N+ 1 130.0651 -0.35 132.0809 C9H10N+ 1 132.0808 1.09 138.0104 C7H5ClN+ 2 138.0105 -0.6 139.0057 C6H4ClN2+ 2 139.0058 -0.59 140.0261 C7H7ClN+ 2 140.0262 -0.1 143.0729 C10H9N+ 1 143.073 -0.07 144.0807 C10H10N+ 1 144.0808 -0.32 152.0259 C8H7ClN+ 2 152.0262 -1.6 154.0419 C8H9ClN+ 2 154.0418 0.3 160.0995 C10H12N2+ 1 160.0995 -0.06 166.0418 C9H9ClN+ 2 166.0418 -0.14 167.0375 C8H8ClN2+ 1 167.0371 2.44 178.0426 C10H9ClN+ 1 178.0418 4.31 180.0573 C10H11ClN+ 2 180.0575 -0.8 181.0528 C9H10ClN2+ 2 181.0527 0.43 194.0601 C10H11ClN2+ 2 194.0605 -2.2 195.068 C13H9NO+ 2 195.0679 0.95 197.0839 C10H14ClN2+ 2 197.084 -0.32 220.076 C12H13ClN2+ 1 220.0762 -0.9 223.0635 C11H12ClN2O+ 2 223.0633 1 251.0955 C13H16ClN2O+ 1 251.0946 3.79 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 55.018 47980.3 226 55.0543 7079.9 33 56.0496 14893.6 70 68.0495 3097.5 14 70.0288 25777 121 70.0651 20290.9 95 73.0284 62887.2 297 82.065 3121.2 14 85.0284 8381.2 39 91.0541 9828.1 46 92.0619 2543.4 12 98.0601 22350.9 105 101.0233 22768.3 107 117.0572 9502.9 44 118.0652 70006.3 330 119.073 101852 481 124.0755 9314.6 44 126.055 15817.1 74 130.0651 2480.4 11 132.0809 3017.7 14 138.0104 48733.7 230 139.0057 8201 38 140.0261 27628.8 130 143.0729 3488.8 16 144.0807 5774.7 27 152.0259 2824 13 154.0419 211403.2 999 160.0995 2114.9 9 166.0418 30933 146 167.0375 11774.3 55 178.0426 10132.2 47 180.0573 2636.6 12 181.0528 27448.7 129 194.0601 12994.2 61 195.068 17976 84 197.0839 27883 131 220.076 2927.5 13 223.0635 14702.3 69 251.0955 1602.1 7 //