MassBank Record: AU203110

Home Search Record Index Data Privacy Imprint


Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU203110
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$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 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 453.2798 MS$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: splash10-004i-0439000000-14c1332adccf874bb332 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.0336 C8H4N+ 2 114.0338 -1.81 120.0453 C7H6NO+ 1 120.0444 7.85 129.045 C8H5N2+ 2 129.0447 2.16 130.0302 C8H4NO+ 1 130.0287 11.1 132.0453 C8H6NO+ 1 132.0444 6.58 133.0528 C8H7NO+ 2 133.0522 4.27 133.086 C6H13O3+ 3 133.0859 0.4 134.0608 C8H8NO+ 1 134.06 5.3 135.063 C3H9N3O3+ 2 135.0638 -6.19 141.0456 C9H5N2+ 1 141.0447 6.11 143.0365 C9H5NO+ 2 143.0366 -0.16 143.0614 C9H7N2+ 1 143.0604 7.45 144.0451 C9H6NO+ 2 144.0444 4.62 145.0283 C9H5O2+ 2 145.0284 -1.02 145.0532 C9H7NO+ 1 145.0522 6.64 149.0232 C8H5O3+ 3 149.0233 -0.59 150.0285 C6H4N3O2+ 3 150.0298 -8.79 154.0532 C10H6N2+ 2 154.0525 4.47 155.061 C10H7N2+ 2 155.0604 4.01 156.0447 C10H6NO+ 2 156.0444 1.75 157.0299 C10H5O2+ 2 157.0284 9.41 157.0481 C5H7N3O3+ 2 157.0482 -0.49 159.0553 C9H7N2O+ 2 159.0553 0.09 160.0402 C9H6NO2+ 2 160.0393 5.37 161.0721 C9H9N2O+ 2 161.0709 7.15 162.0554 C9H8NO2+ 2 162.055 2.7 168.0446 C11H6NO+ 2 168.0444 1.16 169.0399 C10H5N2O+ 2 169.0396 1.69 170.0483 C10H6N2O+ 2 170.0475 5.01 171.0314 C10H5NO2+ 3 171.0315 -0.3 171.056 C10H7N2O+ 2 171.0553 3.94 172.0402 C10H6NO2+ 2 172.0393 5.46 173.0473 C10H7NO2+ 3 173.0471 1.04 177.0551 C10H9O3+ 3 177.0546 2.98 182.0489 C11H6N2O+ 2 182.0475 7.97 182.0711 C11H8N3+ 3 182.0713 -0.88 183.056 C11H7N2O+ 2 183.0553 4.04 184.0391 C11H6NO2+ 3 184.0393 -0.96 184.0598 C10[13]CH7N2O+ 1 184.0592 3.53 185.0243 C11H5O3+ 3 185.0233 5.34 185.0457 C8H9O5+ 3 185.0444 7.02 185.07 C11H9N2O+ 2 185.0709 -4.99 186.0556 C11H8NO2+ 2 186.055 3.48 187.0502 C10H7N2O2+ 3 187.0502 -0.21 196.0545 C13H8O2+ 2 196.0519 13.11 197.0716 C12H9N2O+ 2 197.0709 3.51 199.0516 C11H7N2O2+ 3 199.0502 7.03 200.0348 C11H6NO3+ 3 200.0342 2.99 201.0427 C11H7NO3+ 3 201.042 3.39 201.067 C11H9N2O2+ 3 201.0659 5.53 202.049 C10[13]CH7NO3+ 1 202.0459 14.88 207.056 C13H7N2O+ 2 207.0553 3.22 210.0436 C12H6N2O2+ 3 210.0424 5.71 210.0673 C14H10O2+ 3 210.0675 -0.94 211.0506 C12H7N2O2+ 3 211.0502 1.93 212.0364 C15H4N2+ 2 212.0369 -2.36 216.0669 C12H10NO3+ 3 216.0655 6.17 217.0702 C11[13]CH10NO3+ 1 217.0694 3.68 225.0657 C13H9N2O2+ 3 225.0659 -0.72 227.0473 C15H5N3+ 3 227.0478 -2 231.0905 C16H11N2+ 3 231.0917 -4.94 232.0738 C13H12O4+ 3 232.073 3.6 242.0344 C15H4N3O+ 3 242.0349 -1.92 244.0875 C16H10N3+ 4 244.0869 2.27 245.0716 C16H9N2O+ 2 245.0709 2.67 245.0975 C18H13O+ 4 245.0961 5.89 246.0803 C16H10N2O+ 2 246.0788 6.28 247.0863 C16H11N2O+ 2 247.0866 -1.33 258.0787 C17H10N2O+ 2 258.0788 -0.2 259.0865 C17H11N2O+ 2 259.0866 -0.38 261.0845 C13H13N2O4+ 4 261.087 -9.49 262.087 C17H12NO2+ 3 262.0863 2.85 271.0865 C18H11N2O+ 2 271.0866 -0.47 272.0829 C19H12O2+ 3 272.0832 -0.95 273.0685 C17H9N2O2+ 3 273.0659 9.67 273.0905 C19H13O2+ 3 273.091 -1.82 274.0739 C17H10N2O2+ 2 274.0737 0.76 274.0921 C14H14N2O4+ 4 274.0948 -9.84 275.0837 C17H11N2O2+ 3 275.0815 7.99 284.0837 C20H12O2+ 3 284.0832 1.67 285.0914 C20H13O2+ 3 285.091 1.41 287.0837 C18H11N2O2+ 3 287.0815 7.64 288.0675 C21H8N2+ 4 288.0682 -2.46 288.0749 C14H12N2O5+ 4 288.0741 2.75 288.0914 C18H12N2O2+ 3 288.0893 7.16 288.1142 C20H16O2+ 3 288.1145 -1.13 289.098 C18H13N2O2+ 2 289.0972 3.02 289.1179 C18H15N3O+ 1 289.121 -10.66 300.0785 C20H12O3+ 3 300.0781 1.38 301.0866 C20H13O3+ 3 301.0859 2.33 302.0883 C19[13]CH13O3+ 1 302.0898 -5.21 303.0853 C14H13N3O5+ 3 303.085 1.04 312.0819 C21H12O3+ 4 312.0781 12.11 313.0802 C16H13N2O5+ 4 313.0819 -5.57 314.094 C21H14O3+ 3 314.0937 0.74 315.1022 C21H15O3+ 3 315.1016 1.89 316.11 C21H16O3+ 3 316.1094 1.79 317.092 C19H13N2O3+ 1 317.0921 -0.08 317.1091 C20H15NO3+ 2 317.1046 14.13 328.0742 C21H12O4+ 2 328.073 3.56 329.0817 C21H13O4+ 2 329.0808 2.62 330.0848 C19H12N3O3+ 2 330.0873 -7.6 331.0869 C18[13]CH12N3O3+ 1 331.0912 -13.02 344.1052 C20H14N3O3+ 1 344.103 6.44 345.1077 C20H15N3O3+ 2 345.1108 -8.89 346.1111 C19[13]CH15N3O3+ 1 346.1147 -10.5 372.1051 C21H14N3O4+ 1 372.0979 19.43 373.1032 C21H15N3O4+ 1 373.1057 -6.6 PK$NUM_PEAK: 108 PK$PEAK: m/z int. rel.int. 114.0336 316 5 120.0453 904 15 129.045 1168 20 130.0302 324 5 132.0453 428 7 133.0528 1136 19 133.086 340 5 134.0608 3532 62 135.063 580 10 141.0456 860 15 143.0365 448 7 143.0614 2160 37 144.0451 444 7 145.0283 1360 23 145.0532 620 10 149.0232 2392 42 150.0285 400 7 154.0532 312 5 155.061 604 10 156.0447 4364 76 157.0299 308 5 157.0481 676 11 159.0553 396 6 160.0402 428 7 161.0721 812 14 162.0554 688 12 168.0446 328 5 169.0399 2156 37 170.0483 528 9 171.0314 840 14 171.056 1820 31 172.0402 5892 103 173.0473 1220 21 177.0551 1296 22 182.0489 612 10 182.0711 972 17 183.056 10156 178 184.0391 492 8 184.0598 1468 25 185.0243 460 8 185.0457 328 5 185.07 376 6 186.0556 728 12 187.0502 1520 26 196.0545 312 5 197.0716 516 9 199.0516 2052 36 200.0348 2516 44 201.0427 5776 101 201.067 2248 39 202.049 936 16 207.056 420 7 210.0436 4188 73 210.0673 1392 24 211.0506 1576 27 212.0364 432 7 216.0669 4732 83 217.0702 956 16 225.0657 352 6 227.0473 320 5 231.0905 384 6 232.0738 376 6 242.0344 1504 26 244.0875 452 7 245.0716 420 7 245.0975 504 8 246.0803 356 6 247.0863 372 6 258.0787 312 5 259.0865 816 14 261.0845 328 5 262.087 424 7 271.0865 340 5 272.0829 2772 48 273.0685 1792 31 273.0905 2480 43 274.0739 940 16 274.0921 1028 18 275.0837 768 13 284.0837 552 9 285.0914 300 5 287.0837 1328 23 288.0675 368 6 288.0749 480 8 288.0914 756 13 288.1142 596 10 289.098 660 11 289.1179 352 6 300.0785 2880 50 301.0866 9300 163 302.0883 1828 32 303.0853 788 13 312.0819 548 9 313.0802 352 6 314.094 752 13 315.1022 840 14 316.11 1348 23 317.092 356 6 317.1091 424 7 328.0742 7544 132 329.0817 56856 999 330.0848 13824 242 331.0869 1840 32 344.1052 15272 268 345.1077 3932 69 346.1111 480 8 372.1051 1540 27 373.1032 616 10 //