MassBank Record: ET200504



 PRZ_M392b; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200504
RECORD_TITLE: PRZ_M392b; LC-ESI-QFT; MS2; CE: 60; 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 2005

CH$NAME: PRZ_M392b CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16Cl3N3O3 CH$EXACT_MASS: 391.0257 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=NC=C1O CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h6-9,22H,2-5H2,1H3 CH$LINK: INCHIKEY UYINZFVHZKRNQK-UHFFFAOYSA-N
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$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$FOCUSED_ION: BASE_PEAK 311.1852 MS$FOCUSED_ION: PRECURSOR_M/Z 392.033 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$SPLASH: splash10-00dj-5900000000-21aa3c0bf6db0cf7c67e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 1.04 55.0184 ClH6N+ 1 55.0183 0.98 59.0495 ClH10N+ 1 59.0496 -3.01 65.0388 C5H5+ 1 65.0386 3.22 66.0421 H6N2O2+ 1 66.0424 -4.48 67.0543 C5H7+ 1 67.0542 1.4 69.0699 C5H9+ 1 69.0699 0.61 70.0288 C3H4NO+ 1 70.0287 0.79 70.0652 C4H8N+ 1 70.0651 0.67 71.0492 C4H7O+ 1 71.0491 0.73 71.0856 C5H11+ 1 71.0855 0.5 72.0444 C3H6NO+ 1 72.0444 0.45 72.089 H12N2O2+ 1 72.0893 -4.97 79.0542 C6H7+ 1 79.0542 0.23 81.0699 C6H9+ 1 81.0699 0.87 83.0492 C5H7O+ 1 83.0491 0.17 83.0855 C6H11+ 1 83.0855 -0.57 84.0807 C5H10N+ 1 84.0808 -0.78 91.0543 C7H7+ 1 91.0542 0.82 93.0335 C6H5O+ 2 93.0335 0.42 93.0699 C7H9+ 1 93.0699 0.17 95.0492 C6H7O+ 2 95.0491 0.41 95.0856 C7H11+ 1 95.0855 0.8 97.0649 C6H9O+ 2 97.0648 0.63 98.06 C5H8NO+ 1 98.06 -0.21 105.0699 C8H9+ 1 105.0699 -0.09 109.0648 C7H9O+ 2 109.0648 0.09 109.101 C8H13+ 1 109.1012 -1.59 111.0441 C6H7O2+ 2 111.0441 0.13 111.0805 C7H11O+ 2 111.0804 0.88 112.0474 CH8N2O4+ 1 112.0479 -3.75 112.0755 C6H10NO+ 1 112.0757 -1.98 119.0858 C9H11+ 1 119.0855 2.6 121.0284 C7H5O2+ 2 121.0284 0.15 121.0397 C6H5N2O+ 2 121.0396 0.32 122.0317 C2H6N2O4+ 1 122.0322 -3.82 122.0429 CH6N4O3+ 1 122.0434 -4.35 122.9997 C7H4Cl+ 1 122.9996 0.43 123.0804 C8H11O+ 2 123.0804 -0.28 125.0153 C7H6Cl+ 1 125.0153 0.53 132.9607 C5H3Cl2+ 1 132.9606 0.33 133.101 C10H13+ 1 133.1012 -1.25 149.0235 C8H5O3+ 2 149.0233 0.96 152.0027 C5H8Cl2N+ 2 152.0028 -1.17 158.9764 C7H5Cl2+ 1 158.9763 1 159.9841 C7H6Cl2+ 1 159.9841 -0.33 160.9557 C6H3Cl2O+ 2 160.9555 0.88 161.9634 C6H4Cl2O+ 2 161.9634 0.42 166.9217 C5H2Cl3+ 1 166.9217 0.34 173.9876 C7H6Cl2N+ 1 173.9872 2.22 174.9713 C7H5Cl2O+ 2 174.9712 0.31 179.9293 C6H3Cl3+ 1 179.9295 -1.13 180.0214 C6H10Cl2N2+ 3 180.0216 -0.88 181.0494 C6H12ClNO3+ 1 181.05 -3.56 187.9792 C8H6Cl2O+ 2 187.979 0.76 192.9371 C7H4Cl3+ 1 192.9373 -1.34 194.9167 C6H2Cl3O+ 1 194.9166 0.48 196.9321 C6H4Cl3O+ 1 196.9322 -0.72 200.0605 C7H16Cl2NO+ 2 200.0603 0.85 202.99 C8H7Cl2NO+ 3 202.9899 0.38 203.0449 C10H7N2O3+ 2 203.0451 -1.08 206.9275 C6H2Cl3N2+ 1 206.9278 -1.51 276.9904 C7H12Cl3N2O3+ 1 276.9908 -1.41 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 53.0027 10706 26 55.0184 1179.9 2 59.0495 1505.5 3 65.0388 31358.4 78 66.0421 5960.6 14 67.0543 7473.5 18 69.0699 6022.6 15 70.0288 202904.3 507 70.0652 143597.7 359 71.0492 1783 4 71.0856 17544.3 43 72.0444 2569.7 6 72.089 4629 11 79.0542 8245.9 20 81.0699 8486.9 21 83.0492 1514.1 3 83.0855 2193.9 5 84.0807 1375.9 3 91.0543 5665.4 14 93.0335 14011.8 35 93.0699 2197.3 5 95.0492 1321.7 3 95.0856 6603.2 16 97.0649 1890.9 4 98.06 6554.6 16 105.0699 1957.1 4 109.0648 1510.2 3 109.101 2098.5 5 111.0441 12252.5 30 111.0805 1474 3 112.0474 1526.4 3 112.0755 2001.4 5 119.0858 1425.8 3 121.0284 110636.6 276 121.0397 24481.1 61 122.0317 36441.5 91 122.0429 2949.4 7 122.9997 2938.4 7 123.0804 1631 4 125.0153 6971.2 17 132.9607 18067.3 45 133.101 1315.6 3 149.0235 399484 999 152.0027 1434.8 3 158.9764 12917.5 32 159.9841 7855.6 19 160.9557 10904.3 27 161.9634 32052.9 80 166.9217 49670.9 124 173.9876 2163.3 5 174.9713 6065.8 15 179.9293 13389.5 33 180.0214 1509.5 3 181.0494 2021.6 5 187.9792 5678.9 14 192.9371 1743.3 4 194.9167 32673 81 196.9321 13513.7 33 200.0605 1378.8 3 202.99 1149.2 2 203.0449 1239.8 3 206.9275 2253.5 5 276.9904 1194 2 //