MassBank Record: ET201501



 PRZ_M310; LC-ESI-QFT; MS2; CE: 10; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET201501
RECORD_TITLE: PRZ_M310; LC-ESI-QFT; MS2; CE: 10; 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 2015

CH$NAME: PRZ_M310 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C12H14Cl3NO2 CH$EXACT_MASS: 309.0090 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O CH$IUPAC: InChI=1S/C12H14Cl3NO2/c1-2-3-16(8-17)4-5-18-12-10(14)6-9(13)7-11(12)15/h6-8H,2-5H2,1H3 CH$LINK: INCHIKEY UYGPHUXNXJCWGM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 34451941
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 (nominal) AC$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 16.8 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 267.1229 MS$FOCUSED_ION: PRECURSOR_M/Z 310.0163 MS$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: splash10-03di-1419000000-7e84a06cdd762c2cbd19 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0177 C3H3O+ 1 55.0178 -3 57.0699 C4H9+ 1 57.0699 -0.11 59.0491 C3H7O+ 1 59.0491 -0.32 67.0541 C5H7+ 1 67.0542 -1.46 69.0698 C5H9+ 1 69.0699 -0.58 70.0288 C3H4NO+ 1 70.0287 0.88 70.0651 C4H8N+ 1 70.0651 0.11 71.0855 C5H11+ 1 71.0855 0.31 72.0444 C3H6NO+ 1 72.0444 -0.45 72.0808 C4H10N+ 1 72.0808 0.49 81.07 C6H9+ 1 81.0699 1.61 83.0853 C6H11+ 1 83.0855 -2.19 85.0285 C4H5O2+ 1 85.0284 0.52 85.0649 C5H9O+ 2 85.0648 1.14 85.0887 C5H11N+ 1 85.0886 0.89 85.1011 C6H13+ 1 85.1012 -0.4 86.0964 C5H12N+ 1 86.0964 -0.01 87.0441 C4H7O2+ 2 87.0441 0.86 93.07 C7H9+ 1 93.0699 1.18 95.0856 C7H11+ 1 95.0855 0.6 97.0648 C6H9O+ 2 97.0648 0.05 97.101 C7H13+ 1 97.1012 -1.53 99.0805 C6H11O+ 2 99.0804 0.28 100.0757 C5H10NO+ 1 100.0757 0.55 101.0598 C5H9O2+ 2 101.0597 0.91 103.0753 C5H11O2+ 1 103.0754 -0.62 105.0699 C8H9+ 1 105.0699 -0.09 106.0497 C3H8NO3+ 1 106.0499 -1.43 106.0734 C3H10N2O2+ 1 106.0737 -2.92 108.0525 C2H8N2O3+ 1 108.0529 -4.07 109.1012 C8H13+ 1 109.1012 0.16 114.0914 C6H12NO+ 1 114.0913 0.57 115.039 C2H10ClNO2+ 1 115.0395 -4.18 117.0698 C9H9+ 1 117.0699 -1.04 117.091 C6H13O2+ 1 117.091 -0.02 119.0256 C5H8ClO+ 1 119.0258 -1.73 119.0492 C8H7O+ 2 119.0491 0.46 120.0525 C3H8N2O3+ 1 120.0529 -3.69 121.1011 C9H13+ 1 121.1012 -0.89 123.1167 C9H15+ 1 123.1168 -0.7 125.096 C8H13O+ 1 125.0961 -0.36 127.1119 C8H15O+ 1 127.1117 1.44 131.086 C10H11+ 1 131.0855 3.44 133.1012 C10H13+ 1 133.1012 0.17 135.0807 C9H11O+ 2 135.0804 1.82 135.1168 C10H15+ 1 135.1168 0.06 141.9934 C2H6Cl2N3+ 2 141.9933 0.34 145.1012 C11H13+ 1 145.1012 0.01 146.1049 C6H14N2O2+ 1 146.105 -0.85 147.0804 C10H11O+ 2 147.0804 -0.01 151.1118 C10H15O+ 1 151.1117 0.63 153.1025 C8H13N2O+ 1 153.1022 1.98 159.1017 C8H15O3+ 1 159.1016 1.06 162.0991 C6H14N2O3+ 1 162.0999 -4.82 163.0756 C10H11O2+ 2 163.0754 1.2 163.1115 C11H15O+ 1 163.1117 -1.47 171.1016 C9H15O3+ 1 171.1016 0.05 173.0958 C12H13O+ 1 173.0961 -1.44 174.0994 C7H14N2O3+ 1 174.0999 -3.03 175.1111 C12H15O+ 1 175.1117 -3.41 181.086 C10H13O3+ 1 181.0859 0.65 191.1063 C12H15O2+ 1 191.1067 -1.92 193.1219 C10H15N3O+ 1 193.121 4.83 282.0216 C11H15Cl3NO+ 1 282.0214 0.73 310.0163 C12H15Cl3NO2+ 1 310.0163 0.18 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 55.0177 955.2 1 57.0699 1548.9 2 59.0491 5412.3 7 67.0541 1069.7 1 69.0698 2132.9 3 70.0288 14373.2 20 70.0651 11067.3 15 71.0855 2881.9 4 72.0444 16584.4 23 72.0808 1400.9 2 81.07 2096 3 83.0853 1701.4 2 85.0285 7020.1 10 85.0649 1314.8 1 85.0887 2556.8 3 85.1011 2001.1 2 86.0964 14084.6 20 87.0441 1475.1 2 93.07 1790.9 2 95.0856 5214.2 7 97.0648 5920.2 8 97.101 2032.4 2 99.0805 1553 2 100.0757 1262.2 1 101.0598 31877.9 45 103.0753 1351.5 1 105.0699 14130.7 20 106.0497 1558.1 2 106.0734 2839 4 108.0525 1055.1 1 109.1012 6288.7 9 114.0914 154893.1 223 115.039 14213 20 117.0698 1366.3 1 117.091 2061 2 119.0256 1622.7 2 119.0492 17707.4 25 120.0525 9562 13 121.1011 5058.5 7 123.1167 2587.4 3 125.096 10418.2 15 127.1119 2383.8 3 131.086 1121 1 133.1012 2188.9 3 135.0807 1175.9 1 135.1168 1522.2 2 141.9934 2158.5 3 145.1012 5688.3 8 146.1049 4212.1 6 147.0804 1082.3 1 151.1118 2490.5 3 153.1025 1318.4 1 159.1017 1319.9 1 162.0991 1142.6 1 163.0756 4732.9 6 163.1115 1320.8 1 171.1016 1417.7 2 173.0958 9239.6 13 174.0994 11778.9 16 175.1111 1381.6 1 181.086 2321.2 3 191.1063 1570.1 2 193.1219 2161.2 3 282.0216 102090.5 147 310.0163 693519.2 999 //