MassBank Record: AU203109

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Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203109
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$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 1.529 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$FOCUSED_ION: BASE_PEAK 453.279 MS$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: splash10-006x-0009000000-f501131dfc848cc1f676 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.045 C8H5N2+ 2 129.0447 1.79 133.087 C6H13O3+ 3 133.0859 8.03 134.0609 C8H8NO+ 1 134.06 6.29 143.0609 C9H7N2+ 2 143.0604 3.79 145.0289 C9H5O2+ 2 145.0284 3.08 156.0448 C10H6NO+ 2 156.0444 2.9 162.0553 C9H8NO2+ 2 162.055 2 169.0408 C10H5N2O+ 2 169.0396 6.8 171.056 C10H7N2O+ 2 171.0553 3.95 172.0398 C10H6NO2+ 2 172.0393 2.62 177.055 C10H9O3+ 3 177.0546 2.31 183.0563 C11H7N2O+ 2 183.0553 5.5 187.0509 C10H7N2O2+ 3 187.0502 3.91 201.0427 C11H7NO3+ 3 201.042 3.13 201.0664 C11H9N2O2+ 3 201.0659 2.81 202.0493 C11H8NO3+ 3 202.0499 -2.67 210.0428 C12H6N2O2+ 3 210.0424 2.09 210.0671 C14H10O2+ 3 210.0675 -2.28 216.0664 C12H10NO3+ 3 216.0655 4.21 217.0706 C11[13]CH10NO3+ 1 217.0694 5.3 273.0907 C19H13O2+ 3 273.091 -1.26 287.0835 C18H11N2O2+ 3 287.0815 6.97 288.0668 C18H10NO3+ 3 288.0655 4.32 288.0854 C17[13]CH11N2O2+ 1 288.0854 -0.01 288.1171 C20H16O2+ 3 288.1145 9.1 289.0982 C18H13N2O2+ 2 289.0972 3.63 301.0871 C20H13O3+ 4 301.0859 4.07 302.0899 C19[13]CH13O3+ 1 302.0898 0.09 303.0775 C18H11N2O3+ 3 303.0764 3.44 312.079 C21H12O3+ 4 312.0781 2.99 314.094 C21H14O3+ 3 314.0937 0.96 315.1018 C21H15O3+ 3 315.1016 0.82 316.1097 C21H16O3+ 3 316.1094 0.95 317.0962 C19H13N2O3+ 2 317.0921 13.12 317.1119 C20[13]CH16O3+ 1 317.1133 -4.35 328.0736 C21H12O4+ 2 328.073 1.69 329.0819 C21H13O4+ 2 329.0808 3.26 330.0846 C19H12N3O3+ 2 330.0873 -8.22 331.0869 C18[13]CH12N3O3+ 1 331.0912 -13.17 340.0739 C20H10N3O3+ 1 340.0717 6.45 344.106 C20H14N3O3+ 1 344.103 8.73 345.1087 C20H15N3O3+ 1 345.1108 -5.97 346.1141 C19[13]CH15N3O3+ 1 346.1147 -1.67 372.1011 C21H14N3O4+ 1 372.0979 8.56 373.1035 C21H15N3O4+ 1 373.1057 -5.87 374.106 C20[13]CH15N3O4+ 1 374.1096 -9.76 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 129.045 1952 5 133.087 1940 5 134.0609 9816 27 143.0609 6208 17 145.0289 3700 10 156.0448 2388 6 162.0553 3112 8 169.0408 2864 8 171.056 4456 12 172.0398 11580 32 177.055 4404 12 183.0563 5116 14 187.0509 3092 8 201.0427 4300 12 201.0664 11412 31 202.0493 2324 6 210.0428 3768 10 210.0671 9580 26 216.0664 17512 48 217.0706 2216 6 273.0907 2252 6 287.0835 6300 17 288.0668 1792 5 288.0854 1920 5 288.1171 3192 8 289.0982 3812 10 301.0871 12048 33 302.0899 3356 9 303.0775 5576 15 312.079 2332 6 314.094 4632 12 315.1018 5636 15 316.1097 24332 68 317.0962 4496 12 317.1119 5884 16 328.0736 4052 11 329.0819 166696 466 330.0846 33200 92 331.0869 4056 11 340.0739 2744 7 344.106 357084 999 345.1087 75384 210 346.1141 11936 33 372.1011 200228 560 373.1035 41612 116 374.106 4592 12 //