MassBank Record: AU203111

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Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203111
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2031

CH$NAME: Azoxystrobin acid CH$NAME: SCHEMBL435486 CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H15N3O5 CH$EXACT_MASS: 389.1011706 CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ CH$LINK: CAS 1185255-09-7 CH$LINK: CHEBI 83496 CH$LINK: PUBCHEM CID:66685656 CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N CH$LINK: CHEMSPIDER 28184900 CH$LINK: COMPTOX DTXSID10891507
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.565 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 453.2799 MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0fir-0943000000-e40a604449d957cde6e4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.0345 C8H4N+ 1 114.0338 6.1 116.0493 C8H6N+ 2 116.0495 -1.69 119.0372 C7H5NO+ 1 119.0366 5.65 120.0451 C7H6NO+ 1 120.0444 5.5 121.0651 C8H9O+ 2 121.0648 2.2 127.0428 C9H5N+ 1 127.0417 8.96 128.0504 C9H6N+ 1 128.0495 7.26 129.0353 C9H5O+ 3 129.0335 13.94 129.0448 C8H5N2+ 2 129.0447 0.75 130.0298 C8H4NO+ 1 130.0287 7.93 131.0496 C9H7O+ 2 131.0491 3.54 132.0461 C8H6NO+ 1 132.0444 13.14 133.0285 C8H5O2+ 2 133.0284 0.66 133.0524 C8H7NO+ 2 133.0522 1.44 134.0361 C8H6O2+ 2 134.0362 -1.31 134.061 C8H8NO+ 1 134.06 7.14 135.0637 C3H9N3O3+ 2 135.0638 -0.76 140.0537 C3H10NO5+ 1 140.0553 -11.52 141.0453 C9H5N2+ 2 141.0447 4.26 143.0376 C9H5NO+ 1 143.0366 7.27 143.0611 C9H7N2+ 2 143.0604 4.98 144.0461 C9H6NO+ 1 144.0444 12.16 145.0286 C9H5O2+ 2 145.0284 1.06 145.0526 C9H7NO+ 2 145.0522 2.95 146.0248 C8H4NO2+ 1 146.0237 7.93 146.0588 C9H8NO+ 3 146.06 -8.42 149.0232 C8H5O3+ 3 149.0233 -1.01 154.0306 C10H4NO+ 1 154.0287 11.85 154.0537 C10H6N2+ 2 154.0525 7.29 155.0369 C10H5NO+ 2 155.0366 1.89 155.0605 C10H7N2+ 2 155.0604 0.52 156.0452 C10H6NO+ 2 156.0444 5.22 157.0294 C10H5O2+ 2 157.0284 6.28 157.0495 C9[13]CH6NO+ 1 157.0483 8 159.0343 C9H5NO2+ 1 159.0315 17.84 159.0559 C9H7N2O+ 2 159.0553 3.87 160.0387 C9H6NO2+ 3 160.0393 -3.7 161.0457 C6H9O5+ 3 161.0444 7.85 162.032 C9H6O3+ 3 162.0311 5.11 169.0407 C10H5N2O+ 2 169.0396 6.49 170.0267 C10H4NO2+ 1 170.0237 17.65 170.0478 C10H6N2O+ 2 170.0475 1.75 171.0319 C10H5NO2+ 2 171.0315 2.61 171.0569 C10H7N2O+ 1 171.0553 9.58 172.0401 C10H6NO2+ 2 172.0393 4.39 173.045 C9[13]CH6NO2+ 1 173.0432 10.31 174.0484 C14H6+ 3 174.0464 11.39 177.0551 C10H9O3+ 3 177.0546 2.92 181.0406 C11H5N2O+ 2 181.0396 5.09 182.048 C11H6N2O+ 2 182.0475 2.76 182.0726 C13H10O+ 4 182.0726 -0.07 183.0564 C11H7N2O+ 2 183.0553 6.15 184.0412 C11H6NO2+ 2 184.0393 10.3 184.0593 C10[13]CH7N2O+ 1 184.0592 0.39 185.036 C10H5N2O2+ 3 185.0346 7.9 185.0744 C11H9N2O+ 1 185.0709 18.88 186.0576 C11H8NO2+ 1 186.055 14.48 187.0519 C10H7N2O2+ 3 187.0502 8.88 197.0368 C16H5+ 3 197.0386 -9.26 197.0714 C12H9N2O+ 2 197.0709 2.38 199.0515 C11H7N2O2+ 3 199.0502 6.41 200.0351 C11H6NO3+ 3 200.0342 4.36 201.0431 C11H7NO3+ 2 201.042 5.26 201.0686 C16H9+ 2 201.0699 -6.35 202.0458 C10[13]CH7NO3+ 1 202.0459 -0.87 210.0444 C12H6N2O2+ 3 210.0424 9.5 210.0679 C14H10O2+ 3 210.0675 1.76 211.0505 C12H7N2O2+ 3 211.0502 1.17 216.0673 C15H8N2+ 2 216.0682 -4.17 217.075 C15H9N2+ 2 217.076 -4.72 218.0855 C15H10N2+ 3 218.0838 7.66 227.045 C12H7N2O3+ 3 227.0451 -0.52 228.0698 C16H8N2+ 3 228.0682 7.02 229.0777 C16H9N2+ 3 229.076 7.43 231.0925 C16H11N2+ 3 231.0917 3.43 232.0832 C12H12N2O3+ 3 232.0842 -4.45 233.073 C15H9N2O+ 2 233.0709 8.7 234.0918 C16H12NO+ 3 234.0913 1.91 242.0348 C15H4N3O+ 3 242.0349 -0.36 244.0861 C16H10N3+ 3 244.0869 -3.48 245.0722 C16H9N2O+ 2 245.0709 5.35 245.0944 C16H11N3+ 3 245.0947 -1.33 246.0813 C16H10N2O+ 3 246.0788 10.22 247.0856 C16H11N2O+ 2 247.0866 -4.03 256.089 C19H12O+ 4 256.0883 3.03 257.0692 C14H11NO4+ 2 257.0683 3.83 258.0799 C17H10N2O+ 2 258.0788 4.44 259.0869 C17H11N2O+ 2 259.0866 1.37 261.0796 C17H11NO2+ 3 261.0784 4.65 261.1066 C13H15N3O3+ 2 261.1108 -15.96 272.0845 C19H12O2+ 3 272.0832 4.69 273.0693 C17H9N2O2+ 4 273.0659 12.61 273.0906 C19H13O2+ 3 273.091 -1.47 274.0751 C17H10N2O2+ 2 274.0737 5.24 274.0922 C18[13]CH13O2+ 1 274.0949 -9.91 275.0809 C17H11N2O2+ 2 275.0815 -2.23 284.0847 C20H12O2+ 4 284.0832 5.19 287.082 C18H11N2O2+ 2 287.0815 1.85 288.065 C18H10NO3+ 3 288.0655 -1.72 288.1116 C15H16N2O4+ 3 288.1105 4.13 300.0796 C20H12O3+ 4 300.0781 4.94 301.0855 C20H13O3+ 3 301.0859 -1.43 302.0901 C19[13]CH13O3+ 1 302.0898 1.05 303.0874 C19H13NO3+ 2 303.089 -5.33 328.0742 C21H12O4+ 2 328.073 3.58 329.0811 C21H13O4+ 2 329.0808 0.89 330.0844 C20[13]CH13O4+ 1 330.0847 -0.99 344.1046 C20H14N3O3+ 1 344.103 4.68 PK$NUM_PEAK: 108 PK$PEAK: m/z int. rel.int. 114.0345 624 31 116.0493 544 27 119.0372 488 24 120.0451 1196 61 121.0651 300 15 127.0428 716 36 128.0504 556 28 129.0353 916 46 129.0448 1748 89 130.0298 416 21 131.0496 372 19 132.0461 972 49 133.0285 500 25 133.0524 3664 187 134.0361 520 26 134.061 4000 204 135.0637 328 16 140.0537 300 15 141.0453 1372 70 143.0376 972 49 143.0611 2048 104 144.0461 1224 62 145.0286 1052 53 145.0526 2948 150 146.0248 876 44 146.0588 528 26 149.0232 1312 67 154.0306 444 22 154.0537 476 24 155.0369 408 20 155.0605 1588 81 156.0452 13008 664 157.0294 704 35 157.0495 1316 67 159.0343 356 18 159.0559 464 23 160.0387 528 26 161.0457 312 15 162.032 552 28 169.0407 1444 73 170.0267 376 19 170.0478 1504 76 171.0319 1072 54 171.0569 2808 143 172.0401 19548 999 173.045 2692 137 174.0484 456 23 177.0551 780 39 181.0406 544 27 182.048 1424 72 182.0726 848 43 183.0564 14016 716 184.0412 512 26 184.0593 1660 84 185.036 440 22 185.0744 356 18 186.0576 708 36 187.0519 808 41 197.0368 440 22 197.0714 408 20 199.0515 5328 272 200.0351 8892 454 201.0431 4788 244 201.0686 868 44 202.0458 620 31 210.0444 3056 156 210.0679 612 31 211.0505 2188 111 216.0673 1068 54 217.075 396 20 218.0855 388 19 227.045 368 18 228.0698 300 15 229.0777 348 17 231.0925 432 22 232.0832 456 23 233.073 468 23 234.0918 308 15 242.0348 1200 61 244.0861 1100 56 245.0722 1076 54 245.0944 464 23 246.0813 1236 63 247.0856 612 31 256.089 328 16 257.0692 428 21 258.0799 440 22 259.0869 608 31 261.0796 472 24 261.1066 304 15 272.0845 4032 206 273.0693 2680 136 273.0906 3144 160 274.0751 2044 104 274.0922 660 33 275.0809 1312 67 284.0847 400 20 287.082 776 39 288.065 348 17 288.1116 304 15 300.0796 4960 253 301.0855 6448 329 302.0901 1588 81 303.0874 336 17 328.0742 10728 548 329.0811 16916 864 330.0844 3512 179 344.1046 1104 56 //