MassBank Record: ET201504



 PRZ_M310; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET201504
RECORD_TITLE: PRZ_M310; LC-ESI-QFT; MS2; CE: 50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal) AC$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: splash10-00di-9600000000-ca12839b155267573712 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0023 C3HO+ 1 53.0022 1.93 55.0179 C3H3O+ 1 55.0178 0.26 55.0543 C4H7+ 1 55.0542 1.01 56.0495 C3H6N+ 1 56.0495 0.82 57.0335 C3H5O+ 1 57.0335 0.63 57.0699 C4H9+ 1 57.0699 0.63 58.0652 C3H8N+ 1 58.0651 0.74 59.0491 C3H7O+ 1 59.0491 0 60.0808 C3H10N+ 1 60.0808 1.15 67.0543 C5H7+ 1 67.0542 0.36 69.0336 C4H5O+ 1 69.0335 0.97 69.0699 C5H9+ 1 69.0699 0.64 70.0288 C3H4NO+ 1 70.0287 0.44 70.0651 C4H8N+ 1 70.0651 0.22 71.0492 C4H7O+ 1 71.0491 0.64 71.0855 C5H11+ 1 71.0855 -0.22 72.0444 C3H6NO+ 1 72.0444 0.08 72.0808 C4H10N+ 1 72.0808 0.28 79.0543 C6H7+ 1 79.0542 0.76 81.0335 C5H5O+ 1 81.0335 -0.36 81.0699 C6H9+ 1 81.0699 0.67 82.0733 CH10N2O2+ 1 82.0737 -4.18 83.0491 C5H7O+ 1 83.0491 -0.44 83.0856 C6H11+ 1 83.0855 0.56 84.0808 C5H10N+ 1 84.0808 0.25 85.0284 C4H5O2+ 1 85.0284 0.25 85.0649 C5H9O+ 2 85.0648 1.31 85.1012 C6H13+ 1 85.1012 0.58 86.0601 C4H8NO+ 1 86.06 0.27 86.0965 C5H12N+ 1 86.0964 0.7 87.0441 C4H7O2+ 2 87.0441 0.86 87.0679 C4H9NO+ 1 87.0679 0.71 91.0542 C7H7+ 1 91.0542 -0.05 93.0699 C7H9+ 1 93.0699 0.69 94.0733 C2H10N2O2+ 1 94.0737 -4.56 95.0491 C6H7O+ 1 95.0491 -0.35 95.0856 C7H11+ 1 95.0855 0.68 96.0889 C2H12N2O2+ 1 96.0893 -4.3 97.0649 C6H9O+ 2 97.0648 1.15 97.1012 C7H13+ 1 97.1012 -0.27 98.0964 C6H12N+ 1 98.0964 -0.17 100.0757 C5H10NO+ 1 100.0757 0.39 101.0598 C5H9O2+ 2 101.0597 0.84 105.07 C8H9+ 1 105.0699 0.93 106.0733 C3H10N2O2+ 1 106.0737 -3.93 107.049 C7H7O+ 1 107.0491 -1.17 107.0856 C8H11+ 1 107.0855 0.68 108.089 C3H12N2O2+ 1 108.0893 -3.08 109.0649 C7H9O+ 2 109.0648 0.66 109.1012 C8H13+ 1 109.1012 0.3 110.0682 C2H10N2O3+ 1 110.0686 -3.18 111.044 C6H7O2+ 1 111.0441 -0.85 114.0914 C6H12NO+ 1 114.0913 0.5 115.039 C2H10ClNO2+ 1 115.0395 -3.71 117.0699 C9H9+ 1 117.0699 -0.06 118.0733 C4H10N2O2+ 1 118.0737 -3.11 119.0492 C8H7O+ 2 119.0491 0.27 119.0604 C7H7N2+ 1 119.0604 0.43 119.0856 C9H11+ 1 119.0855 0.9 120.0526 C3H8N2O3+ 1 120.0529 -3.19 120.0889 C4H12N2O2+ 1 120.0893 -3.89 121.0647 C8H9O+ 2 121.0648 -0.69 121.1012 C9H13+ 1 121.1012 0.31 123.0441 C7H7O2+ 2 123.0441 0.19 123.0806 C8H11O+ 2 123.0804 0.92 123.1172 C9H15+ 1 123.1168 2.71 125.0595 C7H9O2+ 1 125.0597 -1.27 126.0219 C8H2N2+ 1 126.0212 4.99 129.0655 C5H9N2O2+ 1 129.0659 -3.06 129.0699 C10H9+ 1 129.0699 0.05 130.0778 C10H10+ 1 130.0777 0.64 131.0854 C10H11+ 1 131.0855 -0.63 133.0647 C9H9O+ 2 133.0648 -0.33 133.1013 C10H13+ 1 133.1012 1.09 134.0683 C4H10N2O3+ 1 134.0686 -2.31 135.0805 C9H11O+ 2 135.0804 0.46 135.1168 C10H15+ 1 135.1168 -0.51 137.0597 C8H9O2+ 2 137.0597 0.3 143.0857 C11H11+ 1 143.0855 0.94 144.0894 C6H12N2O2+ 2 144.0893 0.38 145.1014 C11H13+ 1 145.1012 1.8 146.1047 C6H14N2O2+ 1 146.105 -2.11 147.117 C11H15+ 1 147.1168 1.28 149.0236 C5H8ClNO2+ 1 149.0238 -1.3 149.0963 C10H13O+ 1 149.0961 1.24 151.1117 C10H15O+ 1 151.1117 -0.27 153.1022 C8H13N2O+ 1 153.1022 -0.11 158.0965 C11H12N+ 1 158.0964 0.22 159.0803 C11H11O+ 2 159.0804 -0.59 159.1166 C12H15+ 1 159.1168 -1.51 161.0964 C11H13O+ 1 161.0961 1.8 163.1114 C11H15O+ 1 163.1117 -1.94 165.0541 C9H9O3+ 2 165.0546 -3.26 170.0859 C10H15Cl+ 1 170.0857 1.26 173.0965 C12H13O+ 1 173.0961 2.35 175.1119 C12H15O+ 1 175.1117 0.78 179.1067 C11H15O2+ 1 179.1067 -0.01 194.105 C10H14N2O2+ 1 194.105 -0.11 194.917 C6H2Cl3O+ 1 194.9166 2.02 196.9318 C6H4Cl3O+ 1 196.9322 -2.32 222.9477 C8H6Cl3O+ 1 222.9479 -0.94 282.0218 C11H15Cl3NO+ 1 282.0214 1.38 PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 53.0023 1578.4 11 55.0179 6023.4 43 55.0543 8370.1 60 56.0495 4470.1 32 57.0335 1883.5 13 57.0699 18333.6 132 58.0652 17106.1 123 59.0491 10156.1 73 60.0808 1237.7 8 67.0543 23123.5 167 69.0336 1758.3 12 69.0699 18156.6 131 70.0288 7394.1 53 70.0651 18140.4 131 71.0492 8726.3 63 71.0855 7003 50 72.0444 138124.2 999 72.0808 9231.9 66 79.0543 19806.1 143 81.0335 2085.8 15 81.0699 23094.6 167 82.0733 4537 32 83.0491 4550 32 83.0856 10351.9 74 84.0808 1654.1 11 85.0284 13144.7 95 85.0649 1732.1 12 85.1012 2243.3 16 86.0601 34128.8 246 86.0965 12170.7 88 87.0441 7536.6 54 87.0679 5030.4 36 91.0542 18941.5 136 93.0699 17751.1 128 94.0733 4209.5 30 95.0491 6480.5 46 95.0856 15972.1 115 96.0889 2605.7 18 97.0649 5196.7 37 97.1012 6090.2 44 98.0964 2578.3 18 100.0757 34734.5 251 101.0598 17759.5 128 105.07 31464.8 227 106.0733 7370.5 53 107.049 3733.4 27 107.0856 11851.1 85 108.089 4402.6 31 109.0649 6612 47 109.1012 10192 73 110.0682 1714 12 111.044 2012 14 114.0914 42062.3 304 115.039 8310.8 60 117.0699 7975.9 57 118.0733 2222 16 119.0492 19912.6 144 119.0604 1216.7 8 119.0856 11495 83 120.0526 11242.4 81 120.0889 4895.2 35 121.0647 2556.5 18 121.1012 8855.7 64 123.0441 1621.6 11 123.0806 2089.3 15 123.1172 1262.4 9 125.0595 1336.4 9 126.0219 6996.8 50 129.0655 1454.3 10 129.0699 5919.2 42 130.0778 1393.5 10 131.0854 14429.3 104 133.0647 1704.8 12 133.1013 11413.2 82 134.0683 1187.2 8 135.0805 2162.6 15 135.1168 2585.3 18 137.0597 5160 37 143.0857 4621.9 33 144.0894 1438.9 10 145.1014 7563.3 54 146.1047 5093.3 36 147.117 1965.5 14 149.0236 5490.7 39 149.0963 6532.9 47 151.1117 1425.9 10 153.1022 4418 31 158.0965 2173.6 15 159.0803 1264.3 9 159.1166 4181.3 30 161.0964 1503.7 10 163.1114 1859 13 165.0541 1236.1 8 170.0859 6245.1 45 173.0965 1544.1 11 175.1119 2230.2 16 179.1067 1217.9 8 194.105 1084.1 7 194.917 1478.5 10 196.9318 1595.8 11 222.9477 2712.9 19 282.0218 1549.2 11 //