MassBank Record: ET200604



 PRZ_M392a; 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: ET200604
RECORD_TITLE: PRZ_M392a; 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 2006

CH$NAME: PRZ_M392a CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16Cl3N3O3 CH$EXACT_MASS: 391.0257 CH$SMILES: CC(O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1 CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-10(22)8-20(15(23)21-3-2-19-9-21)4-5-24-14-12(17)6-11(16)7-13(14)18/h2-3,6-7,9-10,22H,4-5,8H2,1H3 CH$LINK: INCHIKEY YXJSNOWMOJFNPG-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.9 min AC$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$FOCUSED_ION: BASE_PEAK 199.1691 MS$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$SPLASH: splash10-014j-9600000000-bc125aa1a42d4bfe1bc0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 0.39 55.0183 ClH6N+ 1 55.0183 0.29 59.0495 ClH10N+ 1 59.0496 -2.36 65.0388 C5H5+ 1 65.0386 2.99 66.0421 H6N2O2+ 1 66.0424 -4.83 67.0544 C5H7+ 1 67.0542 2.65 69.0448 C3H5N2+ 1 69.0447 0.91 70.0288 C3H4NO+ 1 70.0287 0.57 70.0651 C4H8N+ 1 70.0651 0.23 71.0855 C5H11+ 1 71.0855 0.18 81.0699 C6H9+ 1 81.0699 0.4 84.0809 C5H10N+ 1 84.0808 0.95 93.0335 C6H5O+ 1 93.0335 -0.16 93.0698 C7H9+ 1 93.0699 -0.82 94.0369 CH6N2O3+ 1 94.0373 -3.97 100.0394 C4H6NO2+ 2 100.0393 0.73 111.0441 C6H7O2+ 2 111.0441 0.82 112.0476 CH8N2O4+ 1 112.0479 -2.46 113.0598 C6H9O2+ 2 113.0597 0.62 121.0284 C7H5O2+ 2 121.0284 0.28 121.0397 C6H5N2O+ 2 121.0396 0.26 122.0318 C2H6N2O4+ 1 122.0322 -3.32 122.043 CH6N4O3+ 1 122.0434 -3.22 124.0606 ClH13N2O3+ 1 124.0609 -2.98 128.0705 C6H10NO2+ 2 128.0706 -1.14 149.0235 C8H5O3+ 2 149.0233 0.96 158.9757 C7H5Cl2+ 1 158.9763 -3.51 161.9635 C6H4Cl2O+ 2 161.9634 0.51 167.0338 C5H10ClNO3+ 1 167.0344 -3.66 179.9299 C6H3Cl3+ 1 179.9295 2.34 192.9371 C7H4Cl3+ 1 192.9373 -0.87 194.9163 C6H2Cl3O+ 1 194.9166 -1.17 196.9317 C6H4Cl3O+ 2 196.9322 -2.43 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 53.0027 1760.2 2 55.0183 8042 10 59.0495 1365 1 65.0388 35044.5 45 66.0421 8608.5 11 67.0544 2345.2 3 69.0448 769276.6 999 70.0288 2931 3 70.0651 10993.6 14 71.0855 19416.2 25 81.0699 1736 2 84.0809 1603.1 2 93.0335 15879.7 20 93.0698 1437.9 1 94.0369 5339.4 6 100.0394 23038 29 111.0441 10689.7 13 112.0476 2751.7 3 113.0598 2276 2 121.0284 105648.4 137 121.0397 27763 36 122.0318 48863 63 122.043 8809.3 11 124.0606 1169.1 1 128.0705 1670.5 2 149.0235 420594.3 546 158.9757 1602.9 2 161.9635 1635.4 2 167.0338 2636.8 3 179.9299 1609.1 2 192.9371 2500.9 3 194.9163 1606.7 2 196.9317 2052.5 2 //