MassBank Record: ET200704



 PRZ_M325; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200704
RECORD_TITLE: PRZ_M325; LC-ESI-QFT; MS2; CE: 70; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal) AC$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: splash10-05p9-9300000000-02885e1398a4e6f4e279 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 0.75 55.0183 ClH6N+ 1 55.0183 -1.17 59.0495 ClH10N+ 1 59.0496 -1.65 65.0387 C5H5+ 1 65.0386 2.52 67.0543 C5H7+ 1 67.0542 1.74 69.0336 C4H5O+ 1 69.0335 0.96 69.0699 C5H9+ 1 69.0699 0.72 70.0287 C3H4NO+ 1 70.0287 -0.19 70.0651 C4H8N+ 1 70.0651 -0.86 71.0491 C4H7O+ 1 71.0491 -0.02 71.0855 C5H11+ 1 71.0855 -0.14 72.0807 C4H10N+ 1 72.0808 -0.94 73.0397 C2H5N2O+ 1 73.0396 1.03 77.0387 C6H5+ 1 77.0386 1 79.0542 C6H7+ 1 79.0542 0.13 81.0699 C6H9+ 1 81.0699 0.4 83.0491 C5H7O+ 1 83.0491 -0.84 83.0856 C6H11+ 1 83.0855 0.35 85.0648 C5H9O+ 1 85.0648 -0.32 86.0964 C5H12N+ 1 86.0964 0.24 87.0553 C3H7N2O+ 1 87.0553 0.38 91.0542 C7H7+ 1 91.0542 0.15 93.0699 C7H9+ 1 93.0699 0.33 95.0491 C6H7O+ 1 95.0491 0.01 95.0855 C7H11+ 1 95.0855 0 97.0649 C6H9O+ 2 97.0648 0.71 101.0707 C4H9N2O+ 1 101.0709 -2.45 103.0542 C8H7+ 1 103.0542 -0.17 105.045 C6H5N2+ 1 105.0447 2.36 105.0699 C8H9+ 1 105.0699 0.49 107.0491 C7H7O+ 2 107.0491 -0.01 107.0856 C8H11+ 1 107.0855 0.35 109.0286 C6H5O2+ 2 109.0284 1.5 109.0648 C7H9O+ 2 109.0648 0.3 109.1011 C8H13+ 1 109.1012 -0.47 111.044 C6H7O2+ 2 111.0441 -0.21 111.0804 C7H11O+ 2 111.0804 -0.22 115.0541 C9H7+ 1 115.0542 -0.81 117.0699 C9H9+ 1 117.0699 0.16 119.0491 C8H7O+ 2 119.0491 0.04 119.0604 C7H7N2+ 1 119.0604 0.02 119.0856 C9H11+ 1 119.0855 0.87 121.0649 C8H9O+ 2 121.0648 1.28 121.1011 C9H13+ 1 121.1012 -0.36 123.0438 C7H7O2+ 1 123.0441 -2.2 123.0804 C8H11O+ 2 123.0804 -0.16 125.0961 C8H13O+ 2 125.0961 0.08 128.062 C10H8+ 1 128.0621 -0.12 129.07 C10H9+ 1 129.0699 0.61 129.1023 C6H13N2O+ 1 129.1022 0.38 130.0783 C10H10+ 1 130.0777 4.71 131.0855 C10H11+ 1 131.0855 0.02 133.1012 C10H13+ 1 133.1012 0.01 135.0806 C9H11O+ 2 135.0804 1.43 143.0857 C11H11+ 1 143.0855 1.28 145.1014 C11H13+ 1 145.1012 1.59 159.1174 C12H15+ 1 159.1168 3.32 161.0961 C11H13O+ 2 161.0961 0.24 161.9635 C6H4Cl2O+ 2 161.9634 0.61 166.9219 C5H2Cl3+ 1 166.9217 1.26 194.9166 C6H2Cl3O+ 1 194.9166 0.16 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 53.0027 1915.9 43 55.0183 1812.9 40 55.0547 17147.68164 387 57.0703 10967.16309 247 58.0655 27320.26563 617 59.0495 1450.6 32 65.0387 1133.9 25 67.0543 31421.3 710 69.0336 1890.9 42 69.0699 27620.6 624 70.0287 4552.9 102 70.0651 4084.7 92 71.0491 2566.2 57 71.0855 4683.6 105 72.0807 7104.1 160 73.0397 2114.7 47 77.0387 1025 23 79.0542 25224.1 570 81.0699 28478.4 643 83.0491 5631.2 127 83.0856 10301.1 232 85.0648 1386.5 31 86.0964 44201.1 999 87.0553 42170.2 953 91.0542 26553.7 600 93.0699 23420.6 529 95.0491 12642.9 285 95.0855 22931.2 518 97.0649 9725.5 219 101.0707 966.7 21 103.0542 1210.4 27 105.045 1473.7 33 105.0699 29436.1 665 107.0491 2316.8 52 107.0856 11723.8 264 109.0286 1457.7 32 109.0648 5887.6 133 109.1011 8481.7 191 111.044 4560.8 103 111.0804 1242.7 28 115.0541 1828.6 41 117.0699 4489.4 101 119.0491 7139.7 161 119.0604 1917.9 43 119.0856 7610.4 172 121.0649 2283.8 51 121.1011 5649 127 123.0438 3905.6 88 123.0804 10468.3 236 125.0961 1111.2 25 128.062 5680.1 128 129.07 1648.1 37 129.1023 26144.5 590 130.0783 1202.3 27 131.0855 6335.6 143 133.1012 2091.2 47 135.0806 1956.7 44 143.0857 1989.7 44 145.1014 1339.8 30 159.1174 1945.9 43 161.0961 1621.4 36 161.9635 1585 35 166.9219 2519 56 194.9166 1395.3 31 //