MassBank Record: ET250204



 TEB_M388; 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: ET250204
RECORD_TITLE: TEB_M388; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min AC$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$SPLASH: splash10-05e9-4900000000-65caacb607f6df3a9d8a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.24 55.0543 C4H7+ 2 55.0542 1.22 57.0699 C4H9+ 1 57.0699 0.43 60.0808 C3H10N+ 1 60.0808 0.33 61.0161 CH3NO2+ 1 61.0158 4.5 67.0542 C5H7+ 2 67.0542 0.01 69.0335 C4H5O+ 2 69.0335 0.75 69.0699 C5H9+ 2 69.0699 0.08 70.04 C2H4N3+ 1 70.04 -0.03 71.0491 C4H7O+ 2 71.0491 0.11 77.0383 C6H5+ 1 77.0386 -3.17 79.0542 C6H7+ 2 79.0542 -0.2 81.0335 C5H5O+ 2 81.0335 0.3 81.0699 C6H9+ 2 81.0699 0.19 82.04 C3H4N3+ 1 82.04 -0.11 83.0855 C6H11+ 2 83.0855 -0.08 85.0284 C4H5O2+ 2 85.0284 -0.38 89.0386 C7H5+ 2 89.0386 0.72 91.0542 C7H7+ 2 91.0542 0.03 93.0699 C7H9+ 2 93.0699 0.28 94.0651 C6H8N+ 2 94.0651 -0.57 94.0733 C2H10N2O2+ 1 94.0737 -4.48 95.0493 C2H10NOP+ 3 95.0495 -1.54 95.073 C6H9N+ 2 95.073 0.63 95.0855 C7H11+ 2 95.0855 0.12 96.0527 CH8N2O3+ 1 96.0529 -2.79 96.0557 C4H6N3+ 1 96.0556 1 98.0964 C6H12N+ 2 98.0964 -0.32 98.9842 H4O4P+ 2 98.9842 0 103.0543 C8H7+ 2 103.0542 0.38 105.0699 C8H9+ 2 105.0699 0.42 106.0732 C3H10N2O2+ 1 106.0737 -4.14 107.0855 C8H11+ 2 107.0855 -0.53 108.0556 C5H6N3+ 1 108.0556 -0.27 108.0808 C7H10N+ 2 108.0808 -0.11 109.0633 C5H7N3+ 1 109.0634 -0.95 109.1012 C8H13+ 2 109.1012 0.51 110.0713 C5H8N3+ 1 110.0713 -0.01 111.044 C6H7O2+ 3 111.0441 -0.23 115.0542 C9H7+ 2 115.0542 0.01 116.0622 C9H8+ 2 116.0621 1.03 119.0492 C8H7O+ 3 119.0491 0.52 119.0566 C2H7N4O2+ 1 119.0564 1.93 119.0602 C7H7N2+ 2 119.0604 -1.74 119.0855 C9H11+ 2 119.0855 -0.45 120.0525 C3H8N2O3+ 1 120.0529 -3.88 121.0646 C8H9O+ 2 121.0648 -1.32 121.0887 C8H11N+ 2 121.0886 0.52 122.0718 C6H8N3+ 1 122.0713 3.97 123.079 C6H9N3+ 1 123.0791 -0.44 125.0152 C7H6Cl+ 3 125.0153 -0.15 126.0186 C5H4NO3+ 3 126.0186 -0.08 129.0698 C10H9+ 2 129.0699 -0.42 130.0777 C10H10+ 2 130.0777 -0.29 135.08 C9H11O+ 1 135.0804 -3.15 137.0958 C9H13O+ 2 137.0961 -1.99 138.1151 C8H14N2+ 3 138.1151 -0.22 139.0309 C8H8Cl+ 3 139.0309 -0.11 143.0856 C11H11+ 2 143.0855 0.2 144.0934 C11H12+ 2 144.0934 0.1 149.1332 C7H20NP+ 2 149.1328 2.68 150.1027 C8H12N3+ 2 150.1026 0.73 151.031 C9H8Cl+ 3 151.0309 0.51 153.0466 C9H10Cl+ 3 153.0466 0.12 161.0965 C8H16ClN+ 4 161.0966 -0.46 163.0311 C6H11ClNP+ 3 163.0312 -0.69 163.1103 C9H13N3+ 3 163.1104 -0.63 164.1182 C9H14N3+ 3 164.1182 -0.43 165.0466 C10H10Cl+ 3 165.0466 0.12 165.1261 C9H15N3+ 1 165.126 0.05 166.0497 C8H8NO3+ 3 166.0499 -1.1 174.1279 C8H19N2P+ 2 174.128 -0.79 177.1274 C12H17O+ 4 177.1274 0.19 178.1338 C10H16N3+ 2 178.1339 -0.58 179.0623 C11H12Cl+ 3 179.0622 0.78 186.1281 C9H19N2P+ 2 186.128 0.1 195.0913 C5H21ClO3P+ 3 195.0911 0.85 212.1182 C13H14N3+ 4 212.1182 -0.09 234.0794 C12H13ClN3+ 4 234.0793 0.63 236.9511 C10H3ClO3P+ 1 236.9503 3.44 254.1647 C16H20N3+ 1 254.1652 -1.68 290.1419 C16H21ClN3+ 2 290.1419 0.05 318.1134 C13H22ClN3O2P+ 3 318.1133 0.54 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 53.0386 7628.5 2 55.0543 37444.7 12 57.0699 97758.7 31 60.0808 87100.5 28 61.0161 4389.4 1 67.0542 161175.8 51 69.0335 46218 14 69.0699 301441.8 97 70.04 1862484.4 599 71.0491 7165.5 2 77.0383 6759 2 79.0542 77200.9 24 81.0335 12483.3 4 81.0699 64352.5 20 82.04 106642.7 34 83.0855 1401739.9 451 85.0284 22499.9 7 89.0386 22764.8 7 91.0542 23003.3 7 93.0699 71009.9 22 94.0651 30542.9 9 94.0733 33345 10 95.0493 40119.3 12 95.073 30443.8 9 95.0855 50908 16 96.0527 8771 2 96.0557 36387.4 11 98.0964 6590.3 2 98.9842 52525 16 103.0543 84524.1 27 105.0699 1214009 391 106.0732 643821.8 207 107.0855 10916 3 108.0556 116043.6 37 108.0808 26033.2 8 109.0633 38066.5 12 109.1012 183808.3 59 110.0713 11361 3 111.044 7370.8 2 115.0542 73255.2 23 116.0622 56951 18 119.0492 48861.2 15 119.0566 6559.2 2 119.0602 53305 17 119.0855 6005.6 1 120.0525 30044.4 9 121.0646 52665.5 16 121.0887 10541 3 122.0718 15692 5 123.079 28229.4 9 125.0152 3101582.2 999 126.0186 6632.5 2 129.0698 226556.7 72 130.0777 404688.7 130 135.08 10214.9 3 137.0958 7935.3 2 138.1151 21128.6 6 139.0309 365734.5 117 143.0856 26136.3 8 144.0934 51638.6 16 149.1332 5860.6 1 150.1027 70771.2 22 151.031 477868.3 153 153.0466 21135.1 6 161.0965 5451.1 1 163.0311 7073.9 2 163.1103 59325.7 19 164.1182 40021 12 165.0466 1216552.4 391 165.1261 96254.8 31 166.0497 8398.1 2 174.1279 7478.2 2 177.1274 53245.5 17 178.1338 83922.8 27 179.0623 110369.3 35 186.1281 7271.7 2 195.0913 19451.5 6 212.1182 90943.8 29 234.0794 156900 50 236.9511 5209.5 1 254.1647 6710.1 2 290.1419 577705.4 186 318.1134 5379.8 1 //