MassBank Record: SM840502



 Azoxystrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM840502
RECORD_TITLE: Azoxystrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8405

CH$NAME: Azoxystrobin CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H17N3O5 CH$EXACT_MASS: 403.11682 CH$SMILES: CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ CH$LINK: CAS 131860-33-8 CH$LINK: CHEBI 40909 CH$LINK: KEGG C18558 CH$LINK: PUBCHEM CID:3034285 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N CH$LINK: CHEMSPIDER 2298772
AC$INSTRUMENT: Q Exactive Plus 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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.316 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 404.1238 MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0219000000-b6db95df7db498f9265b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 82.0288 C4H4NO+ 1 82.0287 0.16 83.0128 C4H3O2+ 1 83.0128 -0.02 89.0385 C7H5+ 1 89.0386 -1.16 91.0543 C7H7+ 1 91.0542 0.33 103.0542 C8H7+ 1 103.0542 -0.03 106.065 C7H8N+ 1 106.0651 -0.72 107.0491 C7H7O+ 1 107.0491 -0.3 114.0338 C8H4N+ 1 114.0338 -0.44 116.0494 C8H6N+ 1 116.0495 -0.29 120.0443 C7H6NO+ 1 120.0444 -0.7 121.0648 C8H9O+ 1 121.0648 -0.14 127.0416 C9H5N+ 1 127.0417 -0.71 129.0447 C8H5N2+ 1 129.0447 -0.03 130.04 C7H4N3+ 1 130.04 -0.14 130.0525 C8H6N2+ 1 130.0525 -0.28 131.0491 C9H7O+ 1 131.0491 -0.5 132.0444 C8H6NO+ 1 132.0444 -0.03 133.0284 C8H5O2+ 1 133.0284 0.23 133.0522 C8H7NO+ 1 133.0522 -0.16 134.06 C8H8NO+ 1 134.06 -0.39 141.0448 C9H5N2+ 1 141.0447 0.53 143.0368 C9H5NO+ 1 143.0366 1.31 143.0603 C9H7N2+ 1 143.0604 -0.44 144.0447 C9H6NO+ 1 144.0444 1.99 145.0284 C9H5O2+ 1 145.0284 -0.25 145.0521 C9H7NO+ 1 145.0522 -0.71 146.0601 C9H8NO+ 1 146.06 0.19 147.0441 C9H7O2+ 1 147.0441 0.47 155.0605 C10H7N2+ 1 155.0604 0.51 156.0443 C10H6NO+ 1 156.0444 -0.71 157.0284 C10H5O2+ 1 157.0284 -0.35 159.0553 C9H7N2O+ 1 159.0553 0.25 160.0392 C9H6NO2+ 1 160.0393 -0.83 161.071 C9H9N2O+ 1 161.0709 0.3 162.0309 C9H6O3+ 1 162.0311 -1.4 162.0548 C9H8NO2+ 1 162.055 -0.78 169.0395 C10H5N2O+ 1 169.0396 -0.55 170.0474 C10H6N2O+ 1 170.0475 -0.25 170.06 C11H8NO+ 1 170.06 0 171.0313 C10H5NO2+ 1 171.0315 -1.18 171.0552 C10H7N2O+ 1 171.0553 -0.5 172.0392 C10H6NO2+ 1 172.0393 -0.62 173.047 C10H7NO2+ 1 173.0471 -0.86 175.0392 C10H7O3+ 1 175.039 1.41 177.0544 C10H9O3+ 1 177.0546 -1.24 182.0476 C11H6N2O+ 1 182.0475 0.75 182.0714 C11H8N3+ 1 182.0713 0.63 183.0553 C11H7N2O+ 1 183.0553 -0.07 184.0395 C11H6NO2+ 1 184.0393 0.89 185.0234 C11H5O3+ 1 185.0233 0.69 186.0549 C11H8NO2+ 1 186.055 -0.15 186.0664 C10H8N3O+ 1 186.0662 0.99 187.0501 C10H7N2O2+ 1 187.0502 -0.52 197.071 C12H9N2O+ 1 197.0709 0.27 199.0501 C11H7N2O2+ 1 199.0502 -0.34 200.0341 C11H6NO3+ 1 200.0342 -0.59 201.042 C11H7NO3+ 1 201.042 -0.26 201.0658 C11H9N2O2+ 1 201.0659 -0.21 202.0498 C11H8NO3+ 1 202.0499 -0.24 207.0553 C13H7N2O+ 1 207.0553 0.17 210.0423 C12H6N2O2+ 1 210.0424 -0.16 210.0661 C12H8N3O+ 1 210.0662 -0.62 211.0501 C12H7N2O2+ 1 211.0502 -0.49 212.0341 C12H6NO3+ 1 212.0342 -0.73 216.0656 C12H10NO3+ 1 216.0655 0.23 227.0453 C12H7N2O3+ 1 227.0451 0.89 231.0919 C16H11N2+ 1 231.0917 0.78 232.0757 C16H10NO+ 1 232.0757 0.04 233.0711 C15H9N2O+ 1 233.0709 0.6 242.0319 C12H6N2O4+ 1 242.0322 -1.31 244.0872 C16H10N3+ 2 244.0869 1.3 245.0707 C16H9N2O+ 1 245.0709 -0.77 245.0951 C16H11N3+ 2 245.0947 1.51 246.079 C16H10N2O+ 1 246.0788 0.8 247.0868 C16H11N2O+ 1 247.0866 0.89 256.0865 C17H10N3+ 1 256.0869 -1.54 258.0795 C17H10N2O+ 1 258.0788 2.91 259.0866 C17H11N2O+ 1 259.0866 -0.08 260.0706 C17H10NO2+ 1 260.0706 0.02 261.0665 C16H9N2O2+ 1 261.0659 2.45 261.0787 C17H11NO2+ 1 261.0784 1.04 261.1025 C17H13N2O+ 1 261.1022 1.13 262.0864 C17H12NO2+ 1 262.0863 0.41 271.0868 C18H11N2O+ 1 271.0866 0.61 272.0706 C18H10NO2+ 1 272.0706 0.03 272.082 C17H10N3O+ 2 272.0818 0.58 273.0659 C17H9N2O2+ 1 273.0659 0.23 273.0894 C17H11N3O+ 1 273.0897 -0.91 274.0735 C17H10N2O2+ 1 274.0737 -0.81 275.0818 C17H11N2O2+ 1 275.0815 1.16 284.0818 C18H10N3O+ 1 284.0818 -0.29 285.0665 C18H9N2O2+ 1 285.0659 2.37 286.0735 C18H10N2O2+ 1 286.0737 -0.77 287.0813 C18H11N2O2+ 1 287.0815 -0.69 288.066 C18H10NO3+ 1 288.0655 1.52 288.0892 C18H12N2O2+ 1 288.0893 -0.62 288.1134 C18H14N3O+ 2 288.1131 0.74 289.0968 C18H13N2O2+ 1 289.0972 -1.39 299.0809 C19H11N2O2+ 1 299.0815 -2 300.0766 C18H10N3O2+ 1 300.0768 -0.6 301.0841 C18H11N3O2+ 1 301.0846 -1.44 303.0762 C18H11N2O3+ 1 303.0764 -0.58 312.0767 C19H10N3O2+ 2 312.0768 -0.01 313.0608 C19H9N2O3+ 1 313.0608 0.17 314.0927 C19H12N3O2+ 2 314.0924 1.09 315.0768 C19H11N2O3+ 1 315.0764 1.16 315.1002 C19H13N3O2+ 2 315.1002 -0.11 316.1082 C19H14N3O2+ 2 316.1081 0.34 317.0923 C19H13N2O3+ 1 317.0921 0.61 328.0717 C19H10N3O3+ 2 328.0717 0.05 329.0795 C19H11N3O3+ 2 329.0795 -0.08 340.0713 C20H10N3O3+ 1 340.0717 -1.15 344.103 C20H14N3O3+ 2 344.103 0.07 372.098 C21H14N3O4+ 1 372.0979 0.23 404.1241 C22H18N3O5+ 1 404.1241 0.08 PK$NUM_PEAK: 115 PK$PEAK: m/z int. rel.int. 82.0288 697929.8 2 83.0128 508732.5 2 89.0385 925449.5 3 91.0543 654137.7 2 103.0542 577384.8 2 106.065 568774.8 2 107.0491 1042054.5 4 114.0338 665085.7 2 116.0494 490087.3 2 120.0443 1844126.4 7 121.0648 537019.9 2 127.0416 255325.9 1 129.0447 3024322.5 12 130.04 1642814.2 6 130.0525 479412.3 1 131.0491 509025.5 2 132.0444 623791.2 2 133.0284 287961.3 1 133.0522 2784848.2 11 134.06 9341163 38 141.0448 1056524.9 4 143.0368 598030.2 2 143.0603 4571719 19 144.0447 266902.4 1 145.0284 3373257 14 145.0521 2637527 10 146.0601 554568.1 2 147.0441 422161 1 155.0605 875127.1 3 156.0443 8295523.5 34 157.0284 421468.6 1 159.0553 728040.9 3 160.0392 793866.8 3 161.071 246272.2 1 162.0309 273379.1 1 162.0548 990282.2 4 169.0395 2774888 11 170.0474 685196.9 2 170.06 572575.3 2 171.0313 1360420.2 5 171.0552 3263710.5 13 172.0392 12027999 50 173.047 1458418.8 6 175.0392 242848.6 1 177.0544 1936960.5 8 182.0476 1047797.8 4 182.0714 2020205 8 183.0553 17706098 73 184.0395 580400.5 2 185.0234 623836.9 2 186.0549 547496.4 2 186.0664 471087.8 1 187.0501 875624 3 197.071 264284.2 1 199.0501 3101661.2 12 200.0341 4718584.5 19 201.042 7388675.5 30 201.0658 3743809.5 15 202.0498 444970 1 207.0553 493381.6 2 210.0423 5909020.5 24 210.0661 2433294.2 10 211.0501 1076381 4 212.0341 475192.4 1 216.0656 7202045 29 227.0453 460966.1 1 231.0919 552531.7 2 232.0757 252561.6 1 233.0711 271948 1 242.0319 2593947.8 10 244.0872 574571.9 2 245.0707 596705.6 2 245.0951 483838.8 2 246.079 1056121.5 4 247.0868 246752.9 1 256.0865 246209.6 1 258.0795 389008 1 259.0866 618909 2 260.0706 242535.9 1 261.0665 362869.3 1 261.0787 580246.8 2 261.1025 280383 1 262.0864 568244.2 2 271.0868 535913.7 2 272.0706 311992.9 1 272.082 5046256.5 21 273.0659 3098746.2 12 273.0894 4870110.5 20 274.0735 938345.3 3 275.0818 1057447.9 4 284.0818 664060.1 2 285.0665 267590.1 1 286.0735 574499.3 2 287.0813 3482442 14 288.066 1184890.4 4 288.0892 266328.5 1 288.1134 738375.1 3 289.0968 1309592 5 299.0809 469308.3 1 300.0766 5304902.5 22 301.0841 10958783 45 303.0762 3181832 13 312.0767 1305487 5 313.0608 597587.1 2 314.0927 243630.3 1 315.0768 647208 2 315.1002 1984621.8 8 316.1082 10822300 45 317.0923 1539706 6 328.0717 15151355 63 329.0795 61639124 256 340.0713 440793.6 1 344.103 69643464 289 372.098 240009152 999 404.1241 11540683 48 //