MassBank Record: ET200004



 PRZ; 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: ET200004
RECORD_TITLE: PRZ; 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 Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2000

CH$NAME: PRZ CH$NAME: Prochloraz CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16Cl3N3O2 CH$EXACT_MASS: 375.0308 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 7789-20-0 CH$LINK: CHEBI 8434 CH$LINK: KEGG C11182 CH$LINK: PUBCHEM 73665 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 66316
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 16.2 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 376.0387 MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381 MS$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-9400000000-a9d40d592c56a5a4a6a5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0028 ClH4N+ 1 53.0027 1.76 67.9893 C3O2+ 1 67.9893 0.48 70.0288 C3H4NO+ 1 70.0287 1.01 70.0652 C4H8N+ 1 70.0651 0.89 71.0367 C3H5NO+ 1 71.0366 1.3 72.0444 C3H6NO+ 1 72.0444 -0.19 78.0088 C3N3+ 1 78.0087 1.43 80.0497 C5H6N+ 1 80.0495 3.02 82.945 CHCl2+ 1 82.945 -0.37 84.0808 C5H10N+ 1 84.0808 0.13 85.0886 C5H11N+ 1 85.0886 0.06 98.0601 C5H8NO+ 2 98.06 0.64 112.0757 C6H10NO+ 2 112.0757 0.33 122.9998 C7H4Cl+ 1 122.9996 1.3 125.0152 C7H6Cl+ 1 125.0153 -0.57 132.9608 C5H3Cl2+ 1 132.9606 0.91 138.0109 C7H5ClN+ 1 138.0105 2.92 142.9445 C6HCl2+ 1 142.945 -3.65 152.0022 C8H5ClO+ 2 152.0023 -0.97 158.9764 C7H5Cl2+ 1 158.9763 0.81 159.9842 C7H6Cl2+ 1 159.9841 0.82 160.9556 C6H3Cl2O+ 2 160.9555 0.22 161.9635 C6H4Cl2O+ 2 161.9634 0.61 166.0054 C8H5ClNO+ 3 166.0054 0.15 166.9217 C5H2Cl3+ 1 166.9217 0.43 167.0133 C8H6ClNO+ 3 167.0132 0.25 173.9875 C7H6Cl2N+ 2 173.9872 1.69 174.9714 C7H5Cl2O+ 2 174.9712 1.18 179.9294 C6H3Cl3+ 1 179.9295 -0.54 180.0207 C12H4O2+ 3 180.0206 0.47 186.9715 C5H8Cl3N+ 2 186.9717 -1.09 187.9789 C8H6Cl2O+ 2 187.979 -0.62 188.9617 C6H3Cl2N2O+ 3 188.9617 -0.2 192.9372 C7H4Cl3+ 1 192.9373 -0.39 194.9167 C6H2Cl3O+ 1 194.9166 0.4 196.9321 C6H4Cl3O+ 1 196.9322 -0.65 196.9391 C3HCl2N3O3+ 2 196.9389 0.78 206.9276 C6H2Cl3N2+ 1 206.9278 -1.14 222.9485 C8H6Cl3O+ 1 222.9479 2.76 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 53.0028 483517.2 35 56.0499 2704615.5 196 57.0577 284679.5625 20 67.9893 96976.3 7 70.0288 13718504 999 70.0652 10644172 775 71.0367 94721.5 6 72.0444 250004.9 18 78.0088 64468.8 4 80.0497 51761.1 3 82.945 53571.2 3 84.0808 107478.4 7 85.0886 91967.6 6 98.0601 315012.2 22 112.0757 129605.5 9 122.9998 275040 20 125.0152 232800.2 16 132.9608 1187264.4 86 138.0109 125210.9 9 142.9445 63398.8 4 152.0022 79568.3 5 158.9764 990897.2 72 159.9842 260095.3 18 160.9556 534082.9 38 161.9635 2069878.4 150 166.0054 71185.6 5 166.9217 3921685.8 285 167.0133 212534.9 15 173.9875 128334.3 9 174.9714 474392.6 34 179.9294 622165.6 45 180.0207 67710.5 4 186.9715 81282.1 5 187.9789 649344 47 188.9617 74202.9 5 192.9372 64574.3 4 194.9167 2470814.5 179 196.9321 914319.1 66 196.9391 60375 4 206.9276 223157.3 16 222.9485 84485.5 6 //