MassBank Record: ET260003



 KET; LC-ESI-QFT; MS2; CE: 40; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET260003
RECORD_TITLE: KET; LC-ESI-QFT; MS2; CE: 40; 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 Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2600

CH$NAME: KET CH$NAME: ketoconazole CH$NAME: 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C26H28Cl2N4O4 CH$EXACT_MASS: 530.1488 CH$SMILES: [H][C@]1(COC2=CC=C(C=C2)N2CCN(CC2)C(C)=O)CO[C@@](CN2C=CN=C2)(O1)C1=CC=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 CH$LINK: CAS 65277-42-1 CH$LINK: CHEBI 48336 CH$LINK: PUBCHEM 456201 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-OZXSUGGESA-N CH$LINK: CHEMSPIDER 401695
AC$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 40 (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$CHROMATOGRAPHY: RETENTION_TIME 13.6 min AC$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$FOCUSED_ION: BASE_PEAK 531.1557 MS$FOCUSED_ION: PRECURSOR_M/Z 531.156 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$SPLASH: splash10-001i-4790230000-083914f4e0956633bc0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.037 C3H4N2+ 1 68.0369 1.2 69.0447 C3H5N2+ 1 69.0447 0.25 70.0651 C4H8N+ 1 70.0651 0.12 71.0604 C3H7N2+ 1 71.0604 0.26 81.0447 C4H5N2+ 1 81.0447 -0.38 82.0525 C4H6N2+ 1 82.0525 -0.36 83.0604 C4H7N2+ 1 83.0604 0.32 86.06 C4H8NO+ 1 86.06 -0.2 97.0395 C4H5N2O+ 1 97.0396 -1.67 105.07 C8H9+ 1 105.0699 1.58 107.0491 C7H7O+ 2 107.0491 -0.22 107.0604 C6H7N2+ 1 107.0604 -0.03 112.0756 C6H10NO+ 2 112.0757 -0.42 113.0707 C5H9N2O+ 1 113.0709 -2.17 120.0443 C7H6NO+ 1 120.0444 -0.96 120.0805 C8H10N+ 1 120.0808 -1.92 122.0599 C7H8NO+ 2 122.06 -0.89 130.0652 C9H8N+ 1 130.0651 0.27 131.0729 C9H9N+ 1 131.073 -0.54 132.0806 C9H10N+ 1 132.0808 -1.46 133.0649 C9H9O+ 2 133.0648 0.88 134.0601 C8H8NO+ 2 134.06 0.67 135.0678 C8H9NO+ 2 135.0679 -0.58 136.0757 C8H10NO+ 2 136.0757 -0.02 144.0809 C10H10N+ 1 144.0808 0.65 145.0888 C10H11N+ 1 145.0886 1.29 146.06 C9H8NO+ 2 146.06 0 146.0963 C10H12N+ 1 146.0964 -0.58 147.0678 C9H9NO+ 2 147.0679 -0.6 148.0757 C9H10NO+ 2 148.0757 -0.07 156.0811 C11H10N+ 1 156.0808 2.18 158.0965 C11H12N+ 1 158.0964 0.45 158.9762 C7H5Cl2+ 1 158.9763 -0.35 160.0757 C10H10NO+ 2 160.0757 0.15 162.0914 C10H12NO+ 2 162.0913 0.27 163.0308 C10H8Cl+ 1 163.0309 -0.89 163.1227 C3H25Cl2O2+ 2 163.1226 0.69 167.0255 C9H8ClO+ 2 167.0258 -1.96 167.0814 C8H11N2O2+ 3 167.0815 -0.81 169.968 C8H4Cl2+ 1 169.9685 -2.49 172.0755 C11H10NO+ 2 172.0757 -0.87 172.9555 C7H3Cl2O+ 1 172.9555 -0.55 174.0912 C11H12NO+ 2 174.0913 -0.78 176.0946 C10H12N2O+ 3 176.0944 0.87 177.1021 C3H23Cl2O3+ 3 177.1019 1.01 178.1099 C10H14N2O+ 3 178.1101 -0.96 179.0254 C10H8ClO+ 2 179.0258 -2.51 184.9919 C9H7Cl2+ 1 184.9919 -0.13 185.9633 C8H4Cl2O+ 1 185.9634 -0.43 186.9713 C8H5Cl2O+ 1 186.9712 0.37 188.1071 C12H14NO+ 2 188.107 0.55 189.1385 C12H17N2+ 2 189.1386 -0.88 191.118 C11H15N2O+ 3 191.1179 0.66 192.1015 C11H14NO2+ 3 192.1019 -2.11 200.1068 C13H14NO+ 2 200.107 -1.05 201.9946 C9H8Cl2O+ 1 201.9947 -0.39 202.9658 C8H5Cl2O2+ 2 202.9661 -1.62 203.0365 C14H5NO+ 2 203.0366 -0.14 203.1179 C12H15N2O+ 3 203.1179 -0.19 204.1017 C12H14NO2+ 2 204.1019 -0.98 205.0972 C11H13N2O2+ 4 205.0972 0.46 205.1335 C12H17N2O+ 3 205.1335 -0.25 209.036 C11H10ClO2+ 4 209.0364 -1.99 213.9948 C10H8Cl2O+ 1 213.9947 0.39 215.1177 C6H25Cl2O3+ 3 215.1175 0.65 216.1018 C13H14NO2+ 2 216.1019 -0.71 216.1257 C13H16N2O+ 3 216.1257 -0.24 217.1334 C13H17N2O+ 3 217.1335 -0.58 218.1174 C13H16NO2+ 2 218.1176 -0.68 219.1126 C12H15N2O2+ 3 219.1128 -0.72 220.1205 C12H16N2O2+ 3 220.1206 -0.78 226.0061 C10H8Cl2N2+ 2 226.0059 0.94 230.1415 C14H18N2O+ 3 230.1414 0.59 233.0478 C12H10ClN2O+ 3 233.0476 0.87 233.1284 C13H17N2O2+ 4 233.1285 -0.16 234.1123 C13H16NO3+ 3 234.1125 -0.52 234.1366 C10H21ClN3O+ 4 234.1368 -0.74 235.1439 C6H29Cl2O4+ 3 235.1437 0.49 238.0058 C11H8Cl2N2+ 3 238.0059 -0.62 239.0133 C14H6ClNO+ 3 239.0132 0.34 244.0051 C11H10Cl2O2+ 3 244.0052 -0.63 247.0633 C13H12ClN2O+ 3 247.0633 0.07 247.144 C14H19N2O2+ 4 247.1441 -0.47 255.0085 C11H9Cl2N2O+ 3 255.0086 -0.67 259.1438 C8H29Cl2O4+ 4 259.1437 0.29 265.0285 C19H5O2+ 4 265.0284 0.23 267.0084 C12H9Cl2N2O+ 3 267.0086 -0.74 268.0164 C12H10Cl2N2O+ 3 268.0165 -0.44 277.1542 C15H21N2O3+ 3 277.1547 -1.58 281.024 C16H8ClNO2+ 3 281.0238 0.6 282.032 C13H12Cl2N2O+ 3 282.0321 -0.42 297.0199 C20HN4+ 4 297.0196 0.98 311.0346 C17H10ClNO3+ 5 311.0344 0.58 312.0425 C14H14Cl2N2O2+ 4 312.0427 -0.44 364.0501 C18H16Cl2NO3+ 6 364.0502 -0.24 378.0652 C22H15ClO4+ 7 378.0653 -0.38 386 C25H5ClNO2+ 5 386.0003 -0.83 420.076 C21H20Cl2NO4+ 4 420.0764 -1.04 420.1005 C21H22Cl2N2O3+ 2 420.1002 0.77 421.1075 C24H20ClNO4+ 4 421.1075 0.01 446.1033 C22H22Cl2N3O3+ 3 446.1033 0.09 487.1304 C24H25Cl2N4O3+ 2 487.1298 1.22 489.1452 C24H27Cl2N4O3+ 2 489.1455 -0.52 529.141 C26H27Cl2N4O4+ 1 529.1404 1.15 531.1558 C26H29Cl2N4O4+ 1 531.156 -0.39 PK$NUM_PEAK: 105 PK$PEAK: m/z int. rel.int. 68.037 9058 2 69.0447 225771.7 58 70.0651 105796.8 27 71.0604 115944.3 29 81.0447 536510.2 137 82.0525 3302352.8 848 83.0604 79231.3 20 86.06 180978.5 46 97.0395 10022.9 2 105.07 9614.9 2 107.0491 19504.3 5 107.0604 33177 8 112.0756 949199.9 243 113.0707 29108.8 7 120.0443 40922.2 10 120.0805 13009.3 3 122.0599 50957.4 13 130.0652 17235.1 4 131.0729 9548.7 2 132.0806 37175 9 133.0649 13351.3 3 134.0601 56941.3 14 135.0678 749546.8 192 136.0757 143752.8 36 144.0809 107717.4 27 145.0888 49977.2 12 146.06 66239 17 146.0963 121201.2 31 147.0678 11591.1 2 148.0757 476067.3 122 156.0811 12960.7 3 158.0965 46964.3 12 158.9762 189369.7 48 160.0757 63622.3 16 162.0914 67836.5 17 163.0308 41492.6 10 163.1227 79607.5 20 167.0255 37654.2 9 167.0814 346339.4 88 169.968 81000.1 20 172.0755 124419.9 31 172.9555 99659.9 25 174.0912 534538.3 137 176.0946 19079.6 4 177.1021 904397.8 232 178.1099 289062.2 74 179.0254 13873.6 3 184.9919 183482.2 47 185.9633 428498 110 186.9713 44056.3 11 188.1071 61654.7 15 189.1385 154520.3 39 191.118 12321 3 192.1015 79643.3 20 200.1068 108947.7 27 201.9946 43023 11 202.9658 41401.1 10 203.0365 77244.6 19 203.1179 11084.1 2 204.1017 60695.1 15 205.0972 36094.3 9 205.1335 48965.6 12 209.036 152993 39 213.9948 13392.5 3 215.1177 75857.8 19 216.1018 318456.9 81 216.1257 57273.1 14 217.1334 939151.2 241 218.1174 48486.6 12 219.1126 1163864.9 299 220.1205 718524.2 184 226.0061 12167.5 3 230.1415 20687 5 233.0478 16492.7 4 233.1284 41632.5 10 234.1123 145661.1 37 234.1366 15674.2 4 235.1439 366090.9 94 238.0058 450394.3 115 239.0133 18246.8 4 244.0051 1486578.8 381 247.0633 119391.9 30 247.144 41806.5 10 255.0085 1182518.8 303 259.1438 128799.2 33 265.0285 8480.8 2 267.0084 391310.8 100 268.0164 107762.5 27 277.1542 35479.2 9 281.024 88994.6 22 282.032 163419.2 41 297.0199 36486.5 9 311.0346 160509.1 41 312.0425 18445.7 4 364.0501 12014 3 378.0652 130209.5 33 386 10778.4 2 420.076 86177.4 22 420.1005 13062.7 3 421.1075 159226 40 446.1033 179332.5 46 487.1304 45742.5 11 489.1452 2369352 608 529.141 20157.2 5 531.1558 3887935 999 //