MassBank Record: ET200203



 PRZ_M353; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200203
RECORD_TITLE: PRZ_M353; LC-ESI-QFT; MS2; CE: 30; 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 2002

CH$NAME: PRZ_M353 CH$NAME: MolPort-035-395-264 CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C13H15Cl3N2O3 CH$EXACT_MASS: 352.0148 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20) CH$LINK: PUBCHEM 57472173 CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 23255241
AC$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 30 (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$CHROMATOGRAPHY: RETENTION_TIME 16.9 min AC$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$FOCUSED_ION: BASE_PEAK 430.8881 MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221 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$SPLASH: splash10-0ab9-9187000000-2eba80492bae235beda4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 -0.3 56.0495 C3H6N+ 1 56.0495 0.28 57.0573 C3H7N+ 1 57.0573 0 57.0698 C4H9+ 1 57.0699 -0.78 58.0651 C3H8N+ 1 58.0651 -0.12 60.0443 C2H6NO+ 1 60.0444 -0.68 60.0807 C3H10N+ 1 60.0808 -0.75 61.0396 CH5N2O+ 1 61.0396 -1.15 67.0541 C5H7+ 1 67.0542 -1.69 69.0699 C5H9+ 1 69.0699 0.97 70.0287 C3H4NO+ 1 70.0287 -0.65 70.0651 C4H8N+ 1 70.0651 -0.76 71.0854 C5H11+ 1 71.0855 -2.48 72.0444 C3H6NO+ 1 72.0444 0.5 83.0854 C6H11+ 1 83.0855 -1.82 84.081 C5H10N+ 1 84.0808 2.25 85.0886 C5H11N+ 1 85.0886 -0.46 88.0392 C3H6NO2+ 1 88.0393 -1.28 93.0698 C7H9+ 1 93.0699 -0.95 95.0856 C7H11+ 1 95.0855 0.44 97.1011 C7H13+ 1 97.1012 -0.51 98.06 C5H8NO+ 1 98.06 -0.78 98.9841 CH4ClO3+ 1 98.9843 -2.71 105.0698 C8H9+ 1 105.0699 -0.52 106.0418 C4H9ClN+ 2 106.0418 -0.19 109.1013 C8H13+ 1 109.1012 1.28 111.1169 C8H15+ 1 111.1168 1.06 113.0835 C6H11NO+ 2 113.0835 0.13 119.0491 C8H7O+ 2 119.0491 -0.37 121.0646 C8H9O+ 1 121.0648 -1.2 123.0804 C8H11O+ 2 123.0804 -0.19 123.1164 C9H15+ 1 123.1168 -3.42 129.1022 C6H13N2O+ 1 129.1022 -0.65 131.0852 C10H11+ 1 131.0855 -2.38 133.0647 C9H9O+ 2 133.0648 -0.56 138.0101 C10H2O+ 2 138.01 0.45 142.078 C11H10+ 1 142.0777 2.12 145.1013 C11H13+ 1 145.1012 0.64 157.1015 C12H13+ 1 157.1012 1.94 166.0055 C8H5ClNO+ 3 166.0054 0.29 167.0129 C11H3O2+ 2 167.0128 0.57 173.9871 C7H6Cl2N+ 2 173.9872 -0.34 174.9711 C7H5Cl2O+ 2 174.9712 -0.73 180.0568 C13H8O+ 2 180.057 -0.65 194.9162 C6H2Cl3O+ 1 194.9166 -1.89 201.9819 C8H6Cl2NO+ 3 201.9821 -1.17 206.0934 C12H14O3+ 1 206.0937 -1.76 208.0517 C11H11ClNO+ 1 208.0524 -3.09 209.0607 C8H15Cl2N2+ 2 209.0607 0.22 219.9926 C8H8Cl2NO2+ 3 219.9927 -0.46 222.9478 C8H6Cl3O+ 1 222.9479 -0.53 237.9588 C8H7Cl3NO+ 2 237.9588 -0.06 239.9743 C8H9Cl3NO+ 2 239.9744 -0.37 244.029 C11H12Cl2NO+ 2 244.029 0.01 245.0369 C11H13Cl2NO+ 2 245.0369 0.02 265.9536 C9H7Cl3NO2+ 2 265.9537 -0.4 280.0057 C11H13Cl3NO+ 1 280.0057 -0.25 282.0212 C11H15Cl3NO+ 1 282.0214 -0.68 283.964 C9H9Cl3NO3+ 1 283.9643 -1.03 297.9797 C10H11Cl3NO3+ 1 297.9799 -0.84 308.0005 C12H13Cl3NO2+ 1 308.0006 -0.52 309.0029 C7H14Cl3N3O4+ 1 309.0044 -4.83 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 53.0022 13854.1 4 56.0495 34340.2 10 57.0573 9028.9 2 57.0698 8050.4 2 58.0651 6232.5 1 60.0443 83794.4 24 60.0807 6441.9 1 61.0396 7433 2 67.0541 5488.2 1 69.0699 7198.1 2 70.0287 1977196.5 584 70.0651 1197613.2 354 71.0854 5597.1 1 72.0444 5091.8 1 83.0854 6545.3 1 84.081 5207.2 1 85.0886 410858.5 121 88.0392 23420.3 6 93.0698 8233.6 2 95.0856 11579 3 97.1011 5308.7 1 98.06 28886.4 8 98.9841 43765.8 12 105.0698 82100.8 24 106.0418 30223.6 8 109.1013 6226.1 1 111.1169 5277.2 1 113.0835 32863.1 9 119.0491 24974.7 7 121.0646 5449.1 1 123.0804 6124.6 1 123.1164 5542.7 1 129.1022 27171.8 8 131.0852 8304.5 2 133.0647 5829.7 1 138.0101 7420.1 2 142.078 5434.9 1 145.1013 8056.7 2 157.1015 92310 27 166.0055 26885.4 7 167.0129 7538.6 2 173.9871 22192.3 6 174.9711 132088.1 39 180.0568 8996.4 2 194.9162 115965.7 34 201.9819 313689 92 206.0934 7326.5 2 208.0517 24150.7 7 209.0607 43014.4 12 219.9926 11641.8 3 222.9478 325939.4 96 237.9588 140758.7 41 239.9743 349510.6 103 244.029 365651.8 108 245.0369 145948.5 43 265.9536 1133962.9 335 280.0057 581564.3 172 282.0212 24511.1 7 283.964 82609.6 24 297.9797 7133.3 2 308.0005 3376650.2 999 309.0029 5496.4 1 //