MassBank Record: EQ304503



 Cycloxydim; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ304503
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3045

CH$NAME: Cycloxydim CH$NAME: 2-[(1E)-N-Ethoxybutanimidoyl]-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-2-cyclohexen-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H27NO3S CH$EXACT_MASS: 325.17116 CH$SMILES: O=C2C(\C(=O)CC(C1CCCSC1)C2)=C(\NOCC)CCC CH$IUPAC: InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+ CH$LINK: CAS 101205-02-1 CH$LINK: KEGG C10913 CH$LINK: PUBCHEM CID 91765 CH$LINK: INCHIKEY GGWHBJGBERXSLL-NBVRZTHBSA-N CH$LINK: CHEMSPIDER 10469292
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 14.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.1785 MS$FOCUSED_ION: PRECURSOR_M/Z 326.1784 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0gx0-1900000000-0a4e0f11ad119e74da8f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0384 C4H5+ 1 53.0386 -2.39 55.0179 C3H3O+ 1 55.0178 0.16 57.0334 C3H5O+ 1 57.0335 -1.07 58.0651 C3H8N+ 1 58.0651 0.25 58.995 C2H3S+ 1 58.995 0.04 61.0106 C2H5S+ 1 61.0106 -0.29 65.0386 C5H5+ 1 65.0386 -0.25 67.0542 C5H7+ 1 67.0542 -0.84 68.0494 C4H6N+ 1 68.0495 -0.82 69.0334 C4H5O+ 1 69.0335 -1.9 69.0698 C5H9+ 1 69.0699 -0.82 70.065 C4H8N+ 1 70.0651 -1.51 72.0806 C4H10N+ 1 72.0808 -2.02 73.0106 C3H5S+ 1 73.0106 -0.65 75.0263 C3H7S+ 1 75.0263 0.16 79.0542 C6H7+ 1 79.0542 -0.46 80.0493 C5H6N+ 1 80.0495 -1.82 81.0698 C6H9+ 1 81.0699 -0.95 82.065 C5H8N+ 1 82.0651 -0.92 83.0491 C5H7O+ 1 83.0491 -0.14 84.0442 C4H6NO+ 1 84.0444 -1.91 84.0807 C5H10N+ 1 84.0808 -1.26 85.0106 C4H5S+ 1 85.0106 -0.32 86.06 C4H8NO+ 1 86.06 -0.7 86.0963 C5H12N+ 1 86.0964 -1.23 87.0262 C4H7S+ 1 87.0263 -1.01 91.0541 C7H7+ 1 91.0542 -1.28 92.0492 C6H6N+ 1 92.0495 -2.56 93.0698 C7H9+ 1 93.0699 -1.15 94.0651 C6H8N+ 1 94.0651 -0.59 95.049 C6H7O+ 1 95.0491 -1.28 95.0854 C7H11+ 1 95.0855 -0.91 96.0443 C5H6NO+ 1 96.0444 -1.36 96.0807 C6H10N+ 1 96.0808 -1.31 97.0106 C5H5S+ 1 97.0106 -0.49 97.0284 C5H5O2+ 1 97.0284 -0.37 97.0523 C5H7NO+ 1 97.0522 0.56 97.0647 C6H9O+ 1 97.0648 -1.15 98.06 C5H8NO+ 1 98.06 -0.82 99.0262 C5H7S+ 1 99.0263 -0.68 101.0419 C5H9S+ 1 101.0419 -0.87 103.0542 C8H7+ 1 103.0542 -0.26 105.0699 C8H9+ 1 105.0699 -0.25 106.065 C7H8N+ 1 106.0651 -0.81 107.0491 C7H7O+ 1 107.0491 -0.76 107.0854 C8H11+ 1 107.0855 -0.9 108.0807 C7H10N+ 1 108.0808 -0.89 109.0647 C7H9O+ 1 109.0648 -1.02 109.1011 C8H13+ 1 109.1012 -1.07 110.06 C6H8NO+ 1 110.06 -0.73 111.0262 C6H7S+ 1 111.0263 -0.88 111.0439 C6H7O2+ 1 111.0441 -1.49 111.0802 C7H11O+ 1 111.0804 -2.17 112.0756 C6H10NO+ 1 112.0757 -0.98 113.0418 C6H9S+ 1 113.0419 -0.86 115.054 C9H7+ 1 115.0542 -1.97 115.0576 C6H11S+ 1 115.0576 0.37 117.0697 C9H9+ 1 117.0699 -1.77 119.0854 C9H11+ 1 119.0855 -0.81 120.0806 C8H10N+ 1 120.0808 -1.21 121.0647 C8H9O+ 1 121.0648 -1 122.06 C7H8NO+ 1 122.06 -0.58 122.0962 C8H12N+ 1 122.0964 -1.52 123.0263 C7H7S+ 1 123.0263 -0.14 123.0438 C7H7O2+ 1 123.0441 -2 123.0676 C7H9NO+ 1 123.0679 -2.48 123.0804 C8H11O+ 1 123.0804 -0.26 124.0756 C7H10NO+ 1 124.0757 -0.89 125.0419 C7H9S+ 1 125.0419 -0.46 125.0832 C7H11NO+ 1 125.0835 -2.36 126.0495 C7H10S+ 1 126.0498 -2.24 126.0912 C7H12NO+ 1 126.0913 -1.43 127.0575 C7H11S+ 1 127.0576 -0.93 128.0705 C6H10NO2+ 1 128.0706 -1.05 128.1069 C7H14NO+ 1 128.107 -0.71 129.0368 C6H9OS+ 1 129.0369 -0.1 129.0698 C10H9+ 1 129.0699 -0.9 130.0651 C9H8N+ 1 130.0651 -0.27 131.0855 C10H11+ 1 131.0855 0.1 132.0444 C8H6NO+ 1 132.0444 -0.23 132.0809 C9H10N+ 1 132.0808 0.64 133.0648 C9H9O+ 1 133.0648 0.22 133.1013 C10H13+ 1 133.1012 0.62 134.0599 C8H8NO+ 1 134.06 -0.9 134.0964 C9H12N+ 1 134.0964 -0.57 135.0803 C9H11O+ 1 135.0804 -0.9 136.0392 C7H6NO2+ 1 136.0393 -1.06 136.0756 C8H10NO+ 1 136.0757 -0.37 136.1119 C9H14N+ 1 136.1121 -1.44 137.042 C8H9S+ 1 137.0419 0.24 137.0598 C8H9O2+ 1 137.0597 0.39 137.0835 C8H11NO+ 1 137.0835 -0.33 137.096 C9H13O+ 1 137.0961 -0.74 138.0549 C7H8NO2+ 1 138.055 -0.33 138.0912 C8H12NO+ 1 138.0913 -1.23 139.0575 C8H11S+ 1 139.0576 -0.49 140.0705 C7H10NO2+ 1 140.0706 -0.89 141.0733 C8H13S+ 1 141.0732 0.58 142.0779 C11H10+ 1 142.0777 1.61 143.0854 C11H11+ 1 143.0855 -0.96 144.0806 C10H10N+ 1 144.0808 -1.22 145.0647 C10H9O+ 1 145.0648 -0.42 145.0889 C10H11N+ 1 145.0886 2.13 145.1009 C11H13+ 1 145.1012 -1.91 146.06 C9H8NO+ 1 146.06 -0.41 146.0961 C10H12N+ 1 146.0964 -2.09 147.0802 C10H11O+ 1 147.0804 -1.57 148.0753 C9H10NO+ 1 148.0757 -2.64 148.1116 C10H14N+ 1 148.1121 -3.21 149.0418 C9H9S+ 1 149.0419 -1.06 149.0475 C8H7NO2+ 1 149.0471 2.28 149.0595 C9H9O2+ 1 149.0597 -1.25 149.0963 C10H13O+ 1 149.0961 1.47 150.0547 C8H8NO2+ 1 150.055 -1.43 150.0913 C9H12NO+ 1 150.0913 -0.47 151.0575 C9H11S+ 1 151.0576 -0.91 151.0993 C9H13NO+ 1 151.0992 0.89 152.0705 C8H10NO2+ 1 152.0706 -0.69 152.1069 C9H14NO+ 1 152.107 -0.66 153.0367 C8H9OS+ 1 153.0369 -1.13 153.0729 C9H13S+ 1 153.0732 -2.47 153.0785 C8H11NO2+ 1 153.0784 0.13 154.0448 C8H10OS+ 1 154.0447 0.8 154.0861 C8H12NO2+ 1 154.0863 -1.14 155.0524 C8H11OS+ 1 155.0525 -0.79 156.0654 C7H10NO3+ 1 156.0655 -0.96 156.0811 C11H10N+ 2 156.0808 1.89 157.0648 C11H9O+ 1 157.0648 -0.26 157.1012 C12H13+ 1 157.1012 0.47 158.0963 C11H12N+ 1 158.0964 -0.8 159.0804 C11H11O+ 1 159.0804 -0.45 159.1168 C12H15+ 1 159.1168 -0.04 160.0757 C10H10NO+ 1 160.0757 0.06 160.1122 C11H14N+ 1 160.1121 1.03 161.0596 C10H9O2+ 1 161.0597 -0.53 161.0835 C10H11NO+ 1 161.0835 0.09 161.0961 C11H13O+ 1 161.0961 -0.2 162.0913 C10H12NO+ 1 162.0913 -0.56 163.0574 C10H11S+ 1 163.0576 -0.97 163.0753 C10H11O2+ 1 163.0754 -0.65 164.0704 C9H10NO2+ 1 164.0706 -1.43 164.083 C10H12O2+ 1 164.0832 -1.04 164.1067 C10H14NO+ 1 164.107 -1.53 165.0732 C10H13S+ 1 165.0732 -0.41 166.0862 C9H12NO2+ 1 166.0863 -0.45 166.1224 C10H16NO+ 1 166.1226 -1.45 167.0522 C9H11OS+ 1 167.0525 -1.57 169.0681 C9H13OS+ 1 169.0682 -0.43 171.0474 C8H11O2S+ 1 171.0474 -0.27 173.0596 C11H9O2+ 1 173.0597 -0.55 173.0961 C12H13O+ 1 173.0961 0.05 173.1325 C13H17+ 1 173.1325 0.36 174.0912 C11H12NO+ 1 174.0913 -0.81 174.1274 C12H16N+ 1 174.1277 -1.76 175.0752 C11H11O2+ 1 175.0754 -0.83 175.099 C11H13NO+ 1 175.0992 -0.94 175.1119 C12H15O+ 1 175.1117 1.13 176.0525 C10H10NS+ 1 176.0528 -1.86 176.1069 C11H14NO+ 1 176.107 -0.68 177.091 C11H13O2+ 1 177.091 0.02 178.0861 C10H12NO2+ 1 178.0863 -0.65 179.0946 C10H13NO2+ 1 179.0941 2.74 180.1017 C10H14NO2+ 1 180.1019 -0.92 181.068 C10H13OS+ 1 181.0682 -0.9 181.1096 C10H15NO2+ 1 181.1097 -0.94 182.1174 C10H16NO2+ 1 182.1176 -0.91 185.0964 C13H13O+ 1 185.0961 1.56 186.0913 C12H12NO+ 1 186.0913 -0.11 186.1282 C13H16N+ 1 186.1277 2.71 187.1117 C13H15O+ 1 187.1117 -0.38 189.0734 C12H13S+ 1 189.0732 0.8 190.1228 C12H16NO+ 1 190.1226 0.68 191.0888 C12H15S+ 1 191.0889 -0.36 192.0841 C11H14NS+ 1 192.0841 -0.4 193.068 C11H13OS+ 1 193.0682 -0.69 194.0633 C10H12NOS+ 1 194.0634 -0.37 195.0837 C11H15OS+ 1 195.0838 -0.42 197.0631 C10H13O2S+ 1 197.0631 -0.04 201.1266 C14H17O+ 1 201.1274 -3.89 202.1222 C13H16NO+ 1 202.1226 -2.08 203.0883 C13H15S+ 1 203.0889 -3.09 204.1385 C13H18NO+ 1 204.1383 0.98 206.1179 C12H16NO2+ 1 206.1176 1.87 207.0843 C12H15OS+ 1 207.0838 2.16 208.1149 C12H18NS+ 1 208.1154 -2.44 210.0943 C11H16NOS+ 1 210.0947 -2.1 210.1309 C12H20NS+ 1 210.1311 -1.18 219.0839 C13H15OS+ 1 219.0838 0.44 220.0787 C12H14NOS+ 1 220.0791 -1.46 220.1156 C13H18NS+ 1 220.1154 0.88 220.133 C13H18NO2+ 1 220.1332 -0.75 221.0993 C13H17OS+ 1 221.0995 -0.78 224.1108 C12H18NOS+ 1 224.1104 1.82 228.1391 C15H18NO+ 1 228.1383 3.55 229.1218 C15H17O2+ 1 229.1223 -2.38 234.1314 C14H20NS+ 1 234.1311 1.17 234.1484 C14H20NO2+ 1 234.1489 -1.82 235.1149 C14H19OS+ 1 235.1151 -0.78 236.1104 C13H18NOS+ 1 236.1104 0.04 238.0895 C12H16NO2S+ 1 238.0896 -0.61 238.1259 C13H20NOS+ 1 238.126 -0.55 240.141 C13H22NOS+ 1 240.1417 -2.71 245.0997 C15H17OS+ 1 245.0995 0.97 248.1644 C15H22NO2+ 1 248.1645 -0.22 252.1414 C14H22NOS+ 1 252.1417 -0.88 253.1261 C14H21O2S+ 1 253.1257 1.67 262.1257 C15H20NOS+ 1 262.126 -1.11 263.11 C15H19O2S+ 1 263.11 -0.29 264.141 C15H22NOS+ 1 264.1417 -2.51 266.1205 C14H20NO2S+ 1 266.1209 -1.79 278.1196 C15H20NO2S+ 1 278.1209 -4.77 280.1364 C15H22NO2S+ 1 280.1366 -0.59 282.1519 C15H24NO2S+ 1 282.1522 -1.26 PK$NUM_PEAK: 213 PK$PEAK: m/z int. rel.int. 53.0384 184067.1 1 55.0179 203951.9 1 57.0334 508048.3 4 58.0651 392863.6 3 58.995 5772084.1 50 61.0106 1732852.8 15 65.0386 1033625.9 8 67.0542 8378349 72 68.0494 2161846.7 18 69.0334 1217923.9 10 69.0698 994988.6 8 70.065 2162649.2 18 72.0806 353905 3 73.0106 689647.8 5 75.0263 242524.7 2 79.0542 5042695.5 43 80.0493 184406.3 1 81.0698 1887443.3 16 82.065 5301438.6 46 83.0491 686536.2 5 84.0442 704196.5 6 84.0807 2352615.1 20 85.0106 1305350.8 11 86.06 1591573.2 13 86.0963 326644.4 2 87.0262 19842171.8 172 91.0541 4206247.8 36 92.0492 190950 1 93.0698 9962979.4 86 94.0651 1054359.3 9 95.049 5048694.2 43 95.0854 631045.1 5 96.0443 218133.1 1 96.0807 1457620.4 12 97.0106 855751.2 7 97.0284 527570.4 4 97.0523 219582.5 1 97.0647 351242.1 3 98.06 377355.9 3 99.0262 1711629.2 14 101.0419 60695753.8 527 103.0542 708627.6 6 105.0699 2927617 25 106.065 1029946 8 107.0491 9696945.7 84 107.0854 3493984.7 30 108.0807 2552852.2 22 109.0647 2365976.1 20 109.1011 361480.2 3 110.06 40101893.7 348 111.0262 723283.7 6 111.0439 1166384.4 10 111.0802 164511.6 1 112.0756 18706405 162 113.0418 12472840.3 108 115.054 1008917.8 8 115.0576 319290.8 2 117.0697 3025118.7 26 119.0854 1847832.3 16 120.0806 4241252.7 36 121.0647 4275584.6 37 122.06 632243.4 5 122.0962 3147751.4 27 123.0263 231047.1 2 123.0438 177919.5 1 123.0676 174945.5 1 123.0804 271147.6 2 124.0756 7386305.4 64 125.0419 635165.3 5 125.0832 655603.4 5 126.0495 224155.9 1 126.0912 1789851.7 15 127.0575 16819959.6 146 128.0705 346598.6 3 128.1069 715248.1 6 129.0368 382777.8 3 129.0698 960409.6 8 130.0651 215022.6 1 131.0855 2193526.6 19 132.0444 3768101.5 32 132.0809 670069.9 5 133.0648 2087424.1 18 133.1013 872196.9 7 134.0599 630488.1 5 134.0964 2622555.3 22 135.0803 7927128.9 68 136.0392 796626.3 6 136.0756 3732057.2 32 136.1119 288149.1 2 137.042 1936909.4 16 137.0598 1345191.2 11 137.0835 364864.3 3 137.096 327361.8 2 138.0549 3691609.1 32 138.0912 5292282.9 46 139.0575 4267460.6 37 140.0705 318955.8 2 141.0733 1303925.3 11 142.0779 195888 1 143.0854 812543.3 7 144.0806 680377.6 5 145.0647 2101634.8 18 145.0889 189211 1 145.1009 1244170.4 10 146.06 158767.3 1 146.0961 192601.3 1 147.0802 1796013.2 15 148.0753 261112.4 2 148.1116 187864.8 1 149.0418 340383.9 2 149.0475 170172 1 149.0595 237392.1 2 149.0963 326533.1 2 150.0547 628256 5 150.0913 6558849.1 57 151.0575 1906264.3 16 151.0993 322033.6 2 152.0705 5131899.2 44 152.1069 2953991.8 25 153.0367 2117518.5 18 153.0729 718224.5 6 153.0785 371752.2 3 154.0448 173777.5 1 154.0861 1476722.5 12 155.0524 31534565.5 274 156.0654 1054562.2 9 156.0811 196180.4 1 157.0648 1017820.2 8 157.1012 981210.9 8 158.0963 374083.3 3 159.0804 3561625.8 30 159.1168 722566.2 6 160.0757 2801718.6 24 160.1122 201068.8 1 161.0596 3605221.7 31 161.0835 689760.9 5 161.0961 987037.6 8 162.0913 6080013.7 52 163.0574 1001020.8 8 163.0753 14210035.2 123 164.0704 324515.6 2 164.083 298831.7 2 164.1067 661973.5 5 165.0732 1004794.2 8 166.0862 2523411.8 21 166.1224 309453 2 167.0522 277549.8 2 169.0681 1567614.8 13 171.0474 375088.7 3 173.0596 187150.9 1 173.0961 904361.6 7 173.1325 323680 2 174.0912 1357865.1 11 174.1274 195874.1 1 175.0752 792991.1 6 175.099 317948.9 2 175.1119 651439.8 5 176.0525 209968.1 1 176.1069 1054828.6 9 177.091 184293.8 1 178.0861 22295700.7 193 179.0946 347644.3 3 180.1017 114858145.2 999 181.068 2633719.9 22 181.1096 4128031.5 35 182.1174 1177980.6 10 185.0964 213986.8 1 186.0913 2094173 18 186.1282 241303.6 2 187.1117 721447.2 6 189.0734 169691.5 1 190.1228 247004.9 2 191.0888 320813.7 2 192.0841 202142.6 1 193.068 300637.4 2 194.0633 4896856.9 42 195.0837 969759.1 8 197.0631 244675.4 2 201.1266 631155.2 5 202.1222 457467.8 3 203.0883 675483.2 5 204.1385 181509.3 1 206.1179 320486.2 2 207.0843 641531.7 5 208.1149 298370.8 2 210.0943 287311.6 2 210.1309 286121.7 2 219.0839 675820.5 5 220.0787 450877.9 3 220.1156 1104321.7 9 220.133 336192.1 2 221.0993 718009.2 6 224.1108 273109.6 2 228.1391 176553.2 1 229.1218 216296 1 234.1314 1658187.8 14 234.1484 283632.9 2 235.1149 1287472.9 11 236.1104 4530757.8 39 238.0895 683482 5 238.1259 6076463.9 52 240.141 271294.9 2 245.0997 224759.6 1 248.1644 1742690.3 15 252.1414 6874708.4 59 253.1261 298703.4 2 262.1257 1605218.4 13 263.11 650201.5 5 264.141 1618855.2 14 266.1205 2311163.6 20 278.1196 172308.7 1 280.1364 9563755.1 83 282.1519 323013.3 2 //