MassBank Record: ET201204



 PRZ_M382; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET201204
RECORD_TITLE: PRZ_M382; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2012

CH$NAME: PRZ_M382 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H18Cl3N3O3 CH$EXACT_MASS: 381.0414 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N(CO)C=N CH$IUPAC: InChI=1S/C14H18Cl3N3O3/c1-2-3-19(14(22)20(8-18)9-21)4-5-23-13-11(16)6-10(15)7-12(13)17/h6-8,18,21H,2-5,9H2,1H3 CH$LINK: INCHIKEY LRLDLEGEIWYGJQ-UHFFFAOYSA-N
AC$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 50 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 288.2897 MS$FOCUSED_ION: PRECURSOR_M/Z 382.0487 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 1.99.9
PK$SPLASH: splash10-00di-9110000000-69cfc7e41424d8404743 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 -0.09 55.018 C3H3O+ 1 55.0178 1.99 55.0543 C4H7+ 1 55.0542 0.94 56.0495 C3H6N+ 1 56.0495 0.41 57.0573 C3H7N+ 1 57.0573 -0.33 57.0698 C4H9+ 1 57.0699 -1.31 59.0491 C3H7O+ 1 59.0491 -0.39 60.0444 C2H6NO+ 1 60.0444 0.14 60.0808 C3H10N+ 1 60.0808 0.58 67.0542 C5H7+ 1 67.0542 -0.55 69.0699 C5H9+ 1 69.0699 0.08 70.0287 C3H4NO+ 1 70.0287 -0.21 70.0651 C4H8N+ 1 70.0651 -0.33 71.0857 C5H11+ 1 71.0855 2.14 72.0444 C3H6NO+ 1 72.0444 -0.14 72.0807 C4H10N+ 1 72.0808 -1.1 74.0963 C4H12N+ 1 74.0964 -1.21 79.0542 C6H7+ 1 79.0542 -0.49 81.0698 C6H9+ 1 81.0699 -1.22 82.0733 CH10N2O2+ 1 82.0737 -4.09 83.0855 C6H11+ 1 83.0855 -0.17 84.0443 C4H6NO+ 1 84.0444 -1.46 85.0284 C4H5O2+ 1 85.0284 -0.2 85.0886 C5H11N+ 1 85.0886 -0.37 86.0963 C5H12N+ 1 86.0964 -1.07 88.0393 C3H6NO2+ 1 88.0393 -0.07 91.0542 C7H7+ 1 91.0542 -0.31 93.0698 C7H9+ 1 93.0699 -0.62 95.0493 C6H7O+ 2 95.0491 1.33 95.0855 C7H11+ 1 95.0855 -0.52 96.0892 C2H12N2O2+ 1 96.0893 -0.89 97.0647 C6H9O+ 1 97.0648 -0.66 97.1011 C7H13+ 1 97.1012 -1.14 98.0601 C5H8NO+ 2 98.06 0.23 105.0699 C8H9+ 1 105.0699 0.64 106.0419 C4H9ClN+ 1 106.0418 1.04 107.0856 C8H11+ 1 107.0855 0.61 109.1012 C8H13+ 1 109.1012 0.09 112.0757 C6H10NO+ 2 112.0757 0.3 113.0834 C6H11NO+ 2 113.0835 -0.61 117.07 C9H9+ 1 117.0699 0.66 119.0602 C7H7N2+ 2 119.0604 -1.17 119.0854 C9H11+ 1 119.0855 -0.7 121.0645 C8H9O+ 1 121.0648 -2.08 121.1011 C9H13+ 1 121.1012 -0.95 131.0853 C10H11+ 1 131.0855 -1.56 133.1013 C10H13+ 1 133.1012 0.86 134.0962 C9H12N+ 1 134.0964 -1.97 143.0857 C11H11+ 1 143.0855 1.37 145.1012 C11H13+ 1 145.1012 0.22 158.9762 C7H5Cl2+ 1 158.9763 -0.48 166.0053 C8H5ClNO+ 3 166.0054 -0.9 166.9218 C5H2Cl3+ 1 166.9217 0.85 167.0133 C8H6ClNO+ 3 167.0132 0.12 169.1017 C13H13+ 1 169.1012 3.11 171.1165 C13H15+ 1 171.1168 -1.72 173.9872 C7H6Cl2N+ 2 173.9872 -0.16 174.9713 C7H5Cl2O+ 2 174.9712 0.32 179.9293 C6H3Cl3+ 1 179.9295 -1.27 187.9788 C8H6Cl2O+ 2 187.979 -1.39 194.9164 C6H2Cl3O+ 1 194.9166 -0.79 195.0919 C13H11N2+ 1 195.0917 1.05 196.9321 C6H4Cl3O+ 1 196.9322 -0.54 201.9819 C8H6Cl2NO+ 3 201.9821 -1.1 208.0528 C8H14Cl2N2+ 3 208.0529 -0.23 209.0599 C14H9O2+ 3 209.0597 0.72 222.9478 C8H6Cl3O+ 1 222.9479 -0.25 237.9588 C8H7Cl3NO+ 2 237.9588 0.26 239.9747 C8H9Cl3NO+ 2 239.9744 1.28 244.0288 C14H9ClO2+ 3 244.0286 0.94 245.0371 C8H16Cl3N2+ 3 245.0374 -0.98 265.9536 C9H7Cl3NO2+ 2 265.9537 -0.51 280.0057 C11H13Cl3NO+ 2 280.0057 -0.14 308.0006 C12H13Cl3NO2+ 1 308.0006 -0.12 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 53.0022 1974.2 7 55.018 1572.8 6 55.0543 1369.9 5 56.0495 19346.7 74 57.0573 6798.8 26 57.0698 2326.2 9 59.0491 2380.7 9 60.0444 20623.6 79 60.0808 2840.5 11 67.0542 9983.4 38 69.0699 13686.2 53 70.0287 257827.1 999 70.0651 244566.1 947 71.0857 1409.1 5 72.0444 2964.8 11 72.0807 1550.2 6 74.0963 4504.3 17 79.0542 6219.6 24 81.0698 9088.4 35 82.0733 2371.6 9 83.0855 4894.5 18 84.0443 1413.2 5 85.0284 7216.4 27 85.0886 32225.8 124 86.0963 2277.9 8 88.0393 4845.2 18 91.0542 6876.1 26 93.0698 7796.2 30 95.0493 2070.4 8 95.0855 6727.2 26 96.0892 1345.8 5 97.0647 1969.9 7 97.1011 1335.1 5 98.0601 8088 31 105.0699 6845.9 26 106.0419 1567.6 6 107.0856 8164.8 31 109.1012 2112.5 8 112.0757 1627.2 6 113.0834 7187.5 27 117.07 2703.9 10 119.0602 1235.2 4 119.0854 1699.5 6 121.0645 2119.4 8 121.1011 2549.4 9 131.0853 1895.1 7 133.1013 2754.3 10 134.0962 1203.2 4 143.0857 2443.8 9 145.1012 2574.2 9 158.9762 4940.7 19 166.0053 4656.4 18 166.9218 1902.8 7 167.0133 6062.5 23 169.1017 1200.6 4 171.1165 1472 5 173.9872 6987.4 27 174.9713 17478.2 67 179.9293 1245.3 4 187.9788 2184.9 8 194.9164 29458.2 114 195.0919 11999.3 46 196.9321 11003.3 42 201.9819 19301.2 74 208.0528 1964 7 209.0599 2222.3 8 222.9478 44451 172 237.9588 8899.2 34 239.9747 7079.3 27 244.0288 13439.9 52 245.0371 10955.7 42 265.9536 15328 59 280.0057 9616.5 37 308.0006 47048 182 //