MassBank Record: ET201202



 PRZ_M382; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET201202
RECORD_TITLE: PRZ_M382; LC-ESI-QFT; MS2; CE: 20; 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 2012

CH$NAME: PRZ_M382 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H18Cl3N3O3 CH$EXACT_MASS: 381.0414 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N(CO)C=N CH$IUPAC: InChI=1S/C14H18Cl3N3O3/c1-2-3-19(14(22)20(8-18)9-21)4-5-23-13-11(16)6-10(15)7-12(13)17/h6-8,18,21H,2-5,9H2,1H3 CH$LINK: INCHIKEY LRLDLEGEIWYGJQ-UHFFFAOYSA-N
AC$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 20 (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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min AC$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$FOCUSED_ION: BASE_PEAK 288.2897 MS$FOCUSED_ION: PRECURSOR_M/Z 382.0487 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$SPLASH: splash10-0a4i-0009000000-8430e38c9263dc27a10b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -0.52 60.0809 C3H10N+ 1 60.0808 1.72 70.0286 C3H4NO+ 1 70.0287 -2.28 70.0652 C4H8N+ 1 70.0651 0.98 74.0965 C4H12N+ 1 74.0964 0.74 87.0442 C4H7O2+ 2 87.0441 1.39 93.07 C7H9+ 1 93.0699 1.02 97.1012 C7H13+ 1 97.1012 -0.27 109.101 C8H13+ 1 109.1012 -1.93 117.0698 C9H9+ 1 117.0699 -0.84 123.0802 C8H11O+ 1 123.0804 -2.24 130.0502 C2H11ClN2O2+ 2 130.0504 -1.57 133.1009 C10H13+ 1 133.1012 -1.77 147.0808 C7H14ClN+ 2 147.0809 -1.14 172.1329 C9H18NO2+ 1 172.1332 -1.56 173.0966 C9H16ClN+ 2 173.0966 0.06 217.1223 C14H17O2+ 1 217.1223 0 222.9479 C8H6Cl3O+ 1 222.9479 -0.05 239.9744 C8H9Cl3NO+ 2 239.9744 0.01 265.9538 C9H7Cl3NO2+ 2 265.9537 0.52 280.005 C14H10Cl2O2+ 3 280.0052 -1.02 282.0216 C11H15Cl3NO+ 2 282.0214 0.95 283.9643 C9H9Cl3NO3+ 1 283.9643 0.04 285.9961 C13H11Cl3N+ 1 285.9952 3.15 308.0006 C12H13Cl3NO2+ 1 308.0006 -0.22 309.0052 C13H9Cl2N3O2+ 1 309.0066 -4.52 313.9909 C14H11Cl3NO+ 1 313.9901 2.78 337.027 C13H16Cl3N2O2+ 1 337.0272 -0.61 340.0268 C13H17Cl3NO3+ 1 340.0269 -0.08 355.038 C13H18Cl3N2O3+ 1 355.0378 0.61 365.0221 C14H16Cl3N2O3+ 1 365.0221 0.03 382.0488 C14H19Cl3N3O3+ 1 382.0487 0.29 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 59.0491 1717.6 1 60.0809 2613.8 2 70.0286 19722.1 15 70.0652 5711.4 4 74.0965 7763.9 6 87.0442 1608.3 1 93.07 1860.7 1 97.1012 1534.1 1 109.101 1399.7 1 117.0698 2100 1 123.0802 1528.3 1 130.0502 1591.8 1 133.1009 1272.5 1 147.0808 1379.9 1 172.1329 2223.3 1 173.0966 1529.1 1 217.1223 1542.4 1 222.9479 1518.5 1 239.9744 21904.9 17 265.9538 23813.3 19 280.005 2653.5 2 282.0216 27336.3 21 283.9643 6550.1 5 285.9961 1910.3 1 308.0006 1246835.1 999 309.0052 1655.1 1 313.9909 44218 35 337.027 149717.3 119 340.0268 4627.8 3 355.038 2813.6 2 365.0221 591666.1 474 382.0488 5327 4 //