MassBank Record: ET250205



 TEB_M388; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET250205
RECORD_TITLE: TEB_M388; LC-ESI-QFT; MS2; CE: 70; 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 2502

CH$NAME: TEB_M388 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H23ClN3O4P CH$EXACT_MASS: 387.1115 CH$SMILES: CC(C)(C)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O CH$IUPAC: InChI=1S/C16H23ClN3O4P/c1-15(2,3)16(24-25(21,22)23,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H2,21,22,23) CH$LINK: INCHIKEY NMJXDYGJGLTLDI-UHFFFAOYSA-N
AC$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 70 (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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min AC$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$FOCUSED_ION: BASE_PEAK 174.1278 MS$FOCUSED_ION: PRECURSOR_M/Z 388.1187 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$SPLASH: splash10-004i-3900000000-00867e9a376cd06aea4c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0229 C4H3+ 1 51.0229 -1.31 53.0023 C3HO+ 1 53.0022 2.07 53.0386 C4H5+ 2 53.0386 1.13 55.0543 C4H7+ 2 55.0542 1.15 57.0336 C3H5O+ 1 57.0335 2.64 57.0699 C4H9+ 2 57.0699 0.56 60.0808 C3H10N+ 1 60.0808 0.45 63.0229 C5H3+ 1 63.0229 -1.2 65.0385 C5H5+ 1 65.0386 -0.42 67.0542 C5H7+ 2 67.0542 0.13 69.0335 C4H5O+ 2 69.0335 0.2 69.0699 C5H9+ 2 69.0699 0.3 70.04 C2H4N3+ 1 70.04 -0.14 77.0385 C6H5+ 2 77.0386 -0.79 79.0542 C6H7+ 2 79.0542 -0.01 80.0496 C5H6N+ 2 80.0495 1.22 81.0699 C6H9+ 2 81.0699 0.29 82.04 C3H4N3+ 1 82.04 0.26 83.0855 C6H11+ 2 83.0855 -0.17 85.0284 C4H5O2+ 2 85.0284 -0.29 89.0385 C7H5+ 2 89.0386 -0.4 90.0465 C7H6+ 2 90.0464 0.87 91.0543 C7H7+ 2 91.0542 0.62 92.0495 C6H6N+ 2 92.0495 -0.27 92.0577 C2H8N2O2+ 1 92.058 -3.26 93.0699 C7H9+ 2 93.0699 -0.05 94.0651 C6H8N+ 2 94.0651 -0.25 94.0733 C2H10N2O2+ 1 94.0737 -4.07 95.0492 C6H7O+ 3 95.0491 0.37 95.0855 C7H11+ 2 95.0855 -0.12 96.0525 CH8N2O3+ 1 96.0529 -4.61 96.0557 C4H6N3+ 1 96.0556 0.29 96.0809 C6H10N+ 2 96.0808 1.34 97.0764 CH12N3P+ 2 97.0763 1.06 98.9842 H4O4P+ 2 98.9842 0.23 98.9996 C5H4Cl+ 3 98.9996 0.17 103.0543 C8H7+ 2 103.0542 0.23 104.0576 C3H8N2O2+ 1 104.058 -3.69 105.0699 C8H9+ 2 105.0699 0.42 106.0732 C3H10N2O2+ 1 106.0737 -4.07 107.0855 C8H11+ 2 107.0855 -0.25 108.0556 C5H6N3+ 1 108.0556 -0.06 108.0805 C7H10N+ 2 108.0808 -2.09 109.0637 C5H7N3+ 1 109.0634 2.06 109.1013 C8H13+ 2 109.1012 1 110.0714 C5H8N3+ 1 110.0713 1.59 115.0542 C9H7+ 2 115.0542 -0.05 116.0621 C9H8+ 2 116.0621 0.04 119.0492 C8H7O+ 3 119.0491 0.72 119.0603 C7H7N2+ 2 119.0604 -0.53 119.0855 C9H11+ 2 119.0855 0.2 120.0524 C3H8N2O3+ 1 120.0529 -4.58 121.0645 C8H9O+ 2 121.0648 -2.2 122.0713 C6H8N3+ 1 122.0713 -0.03 123.0791 C6H9N3+ 1 123.0791 0.05 125.0152 C7H6Cl+ 3 125.0153 -0.08 128.062 C10H8+ 2 128.0621 -0.31 129.0698 C10H9+ 2 129.0699 -0.54 130.0777 C10H10+ 2 130.0777 0.06 133.0649 C9H9O+ 3 133.0648 0.47 133.1012 C10H13+ 2 133.1012 -0.17 135.0802 C9H11O+ 2 135.0804 -1.68 137.0961 C9H13O+ 3 137.0961 0.35 139.0309 C8H8Cl+ 3 139.0309 -0.22 142.0778 C11H10+ 2 142.0777 0.51 143.0606 C5H10N3P+ 2 143.0607 -0.34 143.0858 C7H14NP+ 2 143.0858 0.05 144.0933 C11H12+ 2 144.0934 -0.32 145.0648 C10H9O+ 3 145.0648 0.17 148.0871 C8H10N3+ 2 148.0869 0.93 150.0234 C5H10ClNP+ 3 150.0234 0.16 150.1027 C8H12N3+ 2 150.1026 1.04 151.031 C9H8Cl+ 3 151.0309 0.51 155.0605 C6H10N3P+ 3 155.0607 -0.89 155.0858 C8H14NP+ 2 155.0858 -0.14 157.0762 C6H12N3P+ 3 157.0763 -0.58 158.0961 C11H12N+ 2 158.0964 -1.8 161.0959 C11H13O+ 3 161.0961 -0.94 162.1027 C9H12N3+ 2 162.1026 0.58 163.0313 C6H11ClNP+ 3 163.0312 0.44 163.1106 C9H13N3+ 2 163.1104 1.24 164.1184 C9H14N3+ 2 164.1182 0.78 165.0466 C10H10Cl+ 3 165.0466 0.12 177.1277 C8H20NOP+ 4 177.1277 -0.19 178.134 C10H16N3+ 1 178.1339 0.88 179.0625 C7H15ClNP+ 3 179.0625 -0.02 195.0917 C13H11N2+ 3 195.0917 0.11 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 51.0229 6002.5 1 53.0023 8200.7 1 53.0386 9592.7 2 55.0543 97048 23 57.0336 5082.3 1 57.0699 79809.1 18 60.0808 68389.4 16 63.0229 5121.6 1 65.0385 27250.1 6 67.0542 149488.5 35 69.0335 34544.4 8 69.0699 129680.5 30 70.04 1559657.2 370 77.0385 30736 7 79.0542 196938.7 46 80.0496 5966.5 1 81.0699 97925.4 23 82.04 75563 17 83.0855 511041.9 121 85.0284 27291.7 6 89.0385 134213.4 31 90.0465 26012.2 6 91.0543 89169 21 92.0495 8352.1 1 92.0577 8638.6 2 93.0699 82668 19 94.0651 53164.2 12 94.0733 19472.5 4 95.0492 142818 33 95.0855 32149.2 7 96.0525 39749.8 9 96.0557 24862.6 5 96.0809 21477.9 5 97.0764 6007 1 98.9842 81119.9 19 98.9996 63843.3 15 103.0543 325393.1 77 104.0576 45794.4 10 105.0699 912214.1 216 106.0732 442742.7 105 107.0855 9985.7 2 108.0556 85847.8 20 108.0805 20670.5 4 109.0637 30838.5 7 109.1013 29861.3 7 110.0714 10069.8 2 115.0542 226412.6 53 116.0621 275908.1 65 119.0492 32495.6 7 119.0603 79540.7 18 119.0855 34900.4 8 120.0524 8540.7 2 121.0645 7996.1 1 122.0713 11475.2 2 123.0791 10430.3 2 125.0152 4205033.5 999 128.062 103081.5 24 129.0698 379491.1 90 130.0777 776618.1 184 133.0649 31649.4 7 133.1012 9645.1 2 135.0802 23775.5 5 137.0961 22491.7 5 139.0309 213153.3 50 142.0778 10227.6 2 143.0606 10415.5 2 143.0858 29943.2 7 144.0933 60179.8 14 145.0648 20332.7 4 148.0871 6004.7 1 150.0234 22002.2 5 150.1027 61429.2 14 151.031 162630.9 38 155.0605 6204.1 1 155.0858 4793.5 1 157.0762 8840.2 2 158.0961 5302.1 1 161.0959 6339.8 1 162.1027 6155.7 1 163.0313 9110.8 2 163.1106 34558.1 8 164.1184 31720.6 7 165.0466 272794.2 64 177.1277 8726.7 2 178.134 7080.1 1 179.0625 10834.4 2 195.0917 21217.2 5 //