MassBank Record: ET201203



 PRZ_M382; 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: ET201203
RECORD_TITLE: PRZ_M382; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min AC$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$SPLASH: splash10-0a4i-1029000000-a24f6f8092248e9ff32a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -1.16 60.0444 C2H6NO+ 1 60.0444 -0.3 60.0808 C3H10N+ 1 60.0808 -0.12 67.0542 C5H7+ 1 67.0542 0.24 69.0699 C5H9+ 1 69.0699 -0.25 70.0287 C3H4NO+ 1 70.0287 -0.65 70.0651 C4H8N+ 1 70.0651 -0.22 72.0808 C4H10N+ 1 72.0808 0.91 74.0963 C4H12N+ 1 74.0964 -1.52 81.0698 C6H9+ 1 81.0699 -0.84 85.0284 C4H5O2+ 1 85.0284 -0.56 85.0886 C5H11N+ 1 85.0886 0.44 86.0963 C5H12N+ 1 86.0964 -1.51 88.0392 C3H6NO2+ 1 88.0393 -1.02 88.0756 C4H10NO+ 1 88.0757 -1.55 91.0542 C7H7+ 1 91.0542 -0.39 93.0698 C7H9+ 1 93.0699 -0.86 95.0854 C7H11+ 1 95.0855 -1.01 97.1013 C7H13+ 1 97.1012 0.83 101.0596 C5H9O2+ 1 101.0597 -1.13 106.0418 C4H9ClN+ 2 106.0418 -0.11 107.0854 C8H11+ 1 107.0855 -1.03 117.0698 C9H9+ 1 117.0699 -0.9 119.0851 C9H11+ 1 119.0855 -3.78 121.0649 C8H9O+ 2 121.0648 1.01 121.101 C9H13+ 1 121.1012 -1.14 123.1168 C9H15+ 1 123.1168 -0.51 125.0957 C8H13O+ 1 125.0961 -2.8 126.0217 C8H2N2+ 1 126.0212 3.42 129.0697 C10H9+ 1 129.0699 -1.25 131.0857 C10H11+ 1 131.0855 1.7 133.1012 C10H13+ 1 133.1012 0.06 135.1167 C10H15+ 1 135.1168 -0.62 145.1012 C11H13+ 1 145.1012 -0.1 153.0909 C9H13O2+ 2 153.091 -0.99 171.1167 C13H15+ 1 171.1168 -0.56 174.971 C7H5Cl2O+ 2 174.9712 -1.16 175.1478 C13H19+ 1 175.1481 -1.8 194.9163 C6H2Cl3O+ 1 194.9166 -1.34 195.0911 C13H11N2+ 1 195.0917 -2.7 201.982 C8H6Cl2NO+ 3 201.9821 -0.49 208.0521 C14H8O2+ 3 208.0519 0.93 222.9482 C8H6Cl3O+ 1 222.9479 1.39 225.9773 C5H6Cl2N3O3+ 1 225.9781 -3.51 237.9588 C8H7Cl3NO+ 2 237.9588 -0.06 239.9745 C8H9Cl3NO+ 2 239.9744 0.33 244.029 C11H12Cl2NO+ 3 244.029 -0.18 245.0369 C11H13Cl2NO+ 3 245.0369 0.08 248.0227 C11H7ClN3O2+ 3 248.0221 2.09 265.9537 C9H7Cl3NO2+ 2 265.9537 0.18 280.0057 C11H13Cl3NO+ 2 280.0057 -0.03 282.0216 C11H15Cl3NO+ 2 282.0214 0.95 283.9644 C9H9Cl3NO3+ 1 283.9643 0.36 308.0006 C12H13Cl3NO2+ 1 308.0006 -0.12 326.011 C12H15Cl3NO3+ 1 326.0112 -0.59 337.0277 C13H16Cl3N2O2+ 1 337.0272 1.66 365.0215 C14H16Cl3N2O3+ 1 365.0221 -1.55 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 59.0491 2652.7 1 60.0444 12018.6 8 60.0808 2351 1 67.0542 1748.9 1 69.0699 2695.3 2 70.0287 102149.1 76 70.0651 53881.7 40 72.0808 1456.3 1 74.0963 5880.5 4 81.0698 2559.7 1 85.0284 2735.1 2 85.0886 20389.4 15 86.0963 1739.8 1 88.0392 1967.7 1 88.0756 1706.9 1 91.0542 2687 2 93.0698 1538.7 1 95.0854 2734 2 97.1013 1466.5 1 101.0596 2120.1 1 106.0418 2147.6 1 107.0854 2922.1 2 117.0698 2045.4 1 119.0851 2063.9 1 121.0649 1597.9 1 121.101 5270 3 123.1168 1427.9 1 125.0957 1718.5 1 126.0217 1436.9 1 129.0697 1440.6 1 131.0857 2418.4 1 133.1012 1572.1 1 135.1167 2152 1 145.1012 2712.9 2 153.0909 1351.1 1 171.1167 1747.5 1 174.971 5266.5 3 175.1478 1512 1 194.9163 2815 2 195.0911 5171 3 201.982 16073.1 11 208.0521 1737.4 1 222.9482 18676.7 13 225.9773 1341.8 1 237.9588 6381 4 239.9745 100766 75 244.029 28158.8 20 245.0369 5957.8 4 248.0227 1755.1 1 265.9537 100726.2 75 280.0057 44552 33 282.0216 29680.3 22 283.9644 23880.8 17 308.0006 1340379.8 999 326.011 2230.1 1 337.0277 7460.5 5 365.0215 24033.8 17 //