MassBank Record: ET200701



 PRZ_M325; LC-ESI-QFT; MS2; CE: 35; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200701
RECORD_TITLE: PRZ_M325; LC-ESI-QFT; MS2; CE: 35; 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 2b)
COMMENT: INTERNAL_ID 2007

CH$NAME: PRZ_M325 CH$NAME: Urea, N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]- CH$NAME: 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C12H15Cl3N2O2 CH$EXACT_MASS: 324.0199 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O CH$IUPAC: InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18) CH$LINK: CAS 139520-94-8 CH$LINK: PUBCHEM 1475957 CH$LINK: INCHIKEY MPNJTIZLDHWBFX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1217696
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$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 17.2 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 277.1798 MS$FOCUSED_ION: PRECURSOR_M/Z 325.0272 MS$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: splash10-0040-8970000000-22f788175d09f94f4dd5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0543 C5H7+ 1 67.0542 1.05 69.0699 C5H9+ 1 69.0699 0.83 70.0288 C3H4NO+ 1 70.0287 0.9 70.0652 C4H8N+ 1 70.0651 0.78 71.0492 C4H7O+ 1 71.0491 1.05 71.0856 C5H11+ 1 71.0855 0.61 72.0808 C4H10N+ 1 72.0808 0.33 79.0542 C6H7+ 1 79.0542 0.23 81.0699 C6H9+ 1 81.0699 0.49 83.0492 C5H7O+ 1 83.0491 0.72 83.0855 C6H11+ 1 83.0855 0.25 85.0285 C4H5O2+ 2 85.0284 1.66 85.0648 C5H9O+ 1 85.0648 -0.32 85.0885 C5H11N+ 1 85.0886 -0.66 85.1012 C6H13+ 1 85.1012 0.48 86.0964 C5H12N+ 1 86.0964 0.15 87.0553 C3H7N2O+ 1 87.0553 -0.24 89.0595 C4H9O2+ 1 89.0597 -2.5 91.0543 C7H7+ 1 91.0542 0.4 93.0698 C7H9+ 1 93.0699 -1.06 95.0492 C6H7O+ 2 95.0491 0.81 95.0857 C7H11+ 1 95.0855 1.37 97.0648 C6H9O+ 2 97.0648 0.4 97.1013 C7H13+ 1 97.1012 0.94 99.0441 C5H7O2+ 2 99.0441 0.89 99.0805 C6H11O+ 2 99.0804 0.5 101.0599 C5H9O2+ 2 101.0597 1.66 101.071 C4H9N2O+ 1 101.0709 0.65 105.0699 C8H9+ 1 105.0699 0.2 107.0494 C7H7O+ 2 107.0491 2.13 107.0855 C8H11+ 1 107.0855 0.06 109.0649 C7H9O+ 2 109.0648 1.42 109.1012 C8H13+ 1 109.1012 -0.12 111.0442 C6H7O2+ 2 111.0441 0.89 111.0805 C7H11O+ 2 111.0804 0.81 111.1169 C8H15+ 1 111.1168 0.74 117.0699 C9H9+ 1 117.0699 0.62 119.0492 C8H7O+ 2 119.0491 0.81 119.0855 C9H11+ 1 119.0855 -0.16 121.0649 C8H9O+ 2 121.0648 0.84 121.1012 C9H13+ 1 121.1012 0.21 123.0442 C7H7O2+ 2 123.0441 1.03 123.0804 C8H11O+ 2 123.0804 -0.03 123.1166 C9H15+ 1 123.1168 -1.77 125.06 C4H12ClNO+ 2 125.0602 -1.37 125.0962 C8H13O+ 2 125.0961 1.11 126.0219 C8H2N2+ 1 126.0212 4.99 127.075 C7H11O2+ 1 127.0754 -2.5 129.1023 C6H13N2O+ 1 129.1022 0.14 131.0855 C10H11+ 1 131.0855 -0.45 133.1011 C10H13+ 1 133.1012 -0.56 135.0805 C9H11O+ 2 135.0804 0.3 135.1169 C10H15+ 1 135.1168 0.58 137.0962 C9H13O+ 2 137.0961 0.51 139.0754 C8H11O2+ 2 139.0754 0.11 139.1117 C9H15O+ 1 139.1117 -0.61 141.0908 C8H13O2+ 2 141.091 -1.3 143.0857 C11H11+ 1 143.0855 0.96 145.101 C11H13+ 1 145.1012 -1.04 147.1169 C11H15+ 1 147.1168 0.26 149.0964 C7H16ClN+ 2 149.0966 -1.29 151.0755 C9H11O2+ 2 151.0754 0.74 151.1117 C10H15O+ 1 151.1117 -0.12 153.0552 C5H12ClNO2+ 2 153.0551 0.44 153.0909 C9H13O2+ 2 153.091 -0.42 155.1067 C9H15O2+ 1 155.1067 0.42 159.1169 C12H15+ 1 159.1168 0.16 161.0961 C11H13O+ 2 161.0961 0.15 163.0752 C10H11O2+ 2 163.0754 -0.72 163.1117 C11H15O+ 1 163.1117 -0.11 167.0704 C6H14ClNO2+ 1 167.0708 -2.15 169.0861 C6H16ClNO2+ 1 169.0864 -2.04 175.1118 C12H15O+ 1 175.1117 0.07 179.1064 C11H15O2+ 1 179.1067 -1.38 191.1063 C12H15O2+ 1 191.1067 -1.72 194.9167 C6H2Cl3O+ 1 194.9166 0.71 195.0652 C7H14ClNO3+ 2 195.0657 -2.6 205.1216 C11H15N3O+ 1 205.121 3.04 207.1024 C12H15O3+ 1 207.1016 3.81 222.9478 C8H6Cl3O+ 1 222.9479 -0.18 239.9743 C8H9Cl3NO+ 2 239.9744 -0.36 246.0439 C11H14Cl2NO+ 1 246.0447 -3.41 252.0323 C10H14Cl2O3+ 1 252.0315 3.37 265.9533 C9H7Cl3NO2+ 1 265.9537 -1.57 282.0213 C11H15Cl3NO+ 1 282.0214 -0.3 308.0008 C12H13Cl3NO2+ 1 308.0006 0.54 325.0268 C12H16Cl3N2O2+ 1 325.0272 -1.06 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 67.0543 10363.1 24 69.0699 26887.5 63 70.0288 10072.4 23 70.0652 4488.3 10 71.0492 7056.5 16 71.0856 15511.8 36 72.0808 34880 82 79.0542 7753.8 18 81.0699 22204.9 52 83.0492 1532.8 3 83.0855 20461.3 48 85.0285 1248.8 2 85.0648 4880.6 11 85.0885 1537.3 3 85.1012 9271.9 22 86.0964 240582.9 572 87.0553 22493 53 89.0595 1547.3 3 91.0543 2714.1 6 93.0698 12760.2 30 95.0492 1644.1 3 95.0857 22834.2 54 97.0648 7610.7 18 97.1013 20467.1 48 99.0441 2175.2 5 99.0805 2328.6 5 101.0599 2079 4 101.071 2402.3 5 105.0699 24527.3 58 107.0494 1295.3 3 107.0855 12818.9 30 109.0649 8818 20 109.1012 17356.7 41 111.0442 5676.4 13 111.0805 2371.6 5 111.1169 5347 12 117.0699 1286.9 3 119.0492 17368.6 41 119.0855 6032.1 14 121.0649 1429.8 3 121.1012 21425.6 50 123.0442 1640.2 3 123.0804 12057.6 28 123.1166 5349.2 12 125.06 1477.5 3 125.0962 4245.8 10 126.0219 2154.3 5 127.075 1138.7 2 129.1023 274409 652 131.0855 5485.9 13 133.1011 5804.7 13 135.0805 6686.1 15 135.1169 15355.8 36 137.0962 7515.7 17 139.0754 2239 5 139.1117 2469.7 5 141.0908 1234.4 2 143.0857 8597.1 20 145.101 7956 18 147.1169 6458 15 149.0964 2804.9 6 151.0755 1197 2 151.1117 4195 9 153.0552 1448.8 3 153.0909 4188.1 9 155.1067 2139.4 5 159.1169 6273.1 14 161.0961 6447.8 15 163.0752 1798.6 4 163.1117 5715.9 13 167.0704 1613.9 3 169.0861 2647.1 6 175.1118 2070 4 179.1064 2357 5 191.1063 1219.9 2 194.9167 1155.4 2 195.0652 5719 13 205.1216 1684.5 4 207.1024 1319.7 3 222.9478 6012.6 14 239.9743 9080 21 246.0439 2021.9 4 252.0323 1162.9 2 265.9533 1897.7 4 282.0213 420167.9 999 308.0008 5901.8 14 325.0268 13529.8 32 //