MassBank Record: EA008910



 Azoxystrobin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008910
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 89

CH$NAME: Azoxystrobin CH$NAME: methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H17N3O5 CH$EXACT_MASS: 403.1163 CH$SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1 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$LINK: PUBCHEM CID:3034285 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N CH$LINK: CHEMSPIDER 2298772
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 404.1245 MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241 MS$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 1.3.1
PK$SPLASH: splash10-004l-0119000000-e01c0568df01a3c3878d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0655 C7H8N+ 1 106.0651 3.43 107.0491 C7H7O+ 1 107.0491 -0.48 120.0441 C7H6NO+ 1 120.0444 -2.67 129.0447 C8H5N2+ 1 129.0447 -0.35 130.0399 C7H4N3+ 1 130.04 -0.64 134.0601 C8H8NO+ 1 134.06 0.3 141.0448 C9H5N2+ 1 141.0447 0.61 143.0604 C9H7N2+ 1 143.0604 0.04 144.0442 C9H6NO+ 1 144.0444 -1.39 145.0283 C9H5O2+ 1 145.0284 -0.59 155.0606 C10H7N2+ 1 155.0604 1.26 156.0443 C10H6NO+ 1 156.0444 -0.64 157.0285 C10H5O2+ 1 157.0284 0.79 160.0394 C9H6NO2+ 1 160.0393 0.84 161.0702 C9H9N2O+ 1 161.0709 -4.28 162.0548 C9H8NO2+ 1 162.055 -1.02 169.0397 C10H5N2O+ 1 169.0396 0.6 171.0317 C10H5NO2+ 1 171.0315 1.4 171.0553 C10H7N2O+ 1 171.0553 0.06 172.0392 C10H6NO2+ 1 172.0393 -0.44 177.0547 C10H9O3+ 1 177.0546 0.17 182.0718 C11H8N3+ 2 182.0713 2.67 183.0552 C11H7N2O+ 1 183.0553 -0.32 186.0553 C11H8NO2+ 1 186.055 1.59 187.0502 C10H7N2O2+ 1 187.0502 -0.29 199.0502 C11H7N2O2+ 1 199.0502 -0.22 200.0338 C11H6NO3+ 1 200.0342 -2.3 201.042 C11H7NO3+ 1 201.042 0.03 201.0659 C11H9N2O2+ 1 201.0659 0.38 202.05 C11H8NO3+ 1 202.0499 0.5 210.0423 C12H6N2O2+ 1 210.0424 -0.38 210.0662 C12H8N3O+ 1 210.0662 0.2 211.0502 C12H7N2O2+ 1 211.0502 0.17 216.0654 C12H10NO3+ 1 216.0655 -0.41 225.0651 C13H9N2O2+ 1 225.0659 -3.53 242.0323 C12H6N2O4+ 1 242.0322 0.46 261.0787 C17H11NO2+ 1 261.0784 1.03 272.0809 C17H10N3O+ 1 272.0818 -3.41 273.0661 C17H9N2O2+ 1 273.0659 0.83 273.0896 C17H11N3O+ 1 273.0897 -0.31 275.0827 C17H11N2O2+ 1 275.0815 4.2 284.0822 C20H12O2+ 2 284.0832 -3.45 287.0817 C18H11N2O2+ 1 287.0815 0.79 288.0648 C18H10NO3+ 1 288.0655 -2.64 288.1127 C18H14N3O+ 1 288.1131 -1.49 289.0964 C18H13N2O2+ 1 289.0972 -2.71 300.0768 C18H10N3O2+ 2 300.0768 0.06 301.0846 C18H11N3O2+ 2 301.0846 0.11 303.0763 C18H11N2O3+ 1 303.0764 -0.23 312.0765 C19H10N3O2+ 1 312.0768 -0.71 315.1 C19H13N3O2+ 2 315.1002 -0.72 316.1078 C19H14N3O2+ 1 316.1081 -0.77 317.0918 C19H13N2O3+ 1 317.0921 -0.75 328.0713 C19H10N3O3+ 1 328.0717 -1.24 329.0793 C19H11N3O3+ 2 329.0795 -0.43 340.0711 C20H10N3O3+ 1 340.0717 -1.73 344.1027 C20H14N3O3+ 2 344.103 -0.75 372.0976 C21H14N3O4+ 1 372.0979 -0.79 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 106.0655 2602.1 3 107.0491 3356.3 4 120.0441 2680.8 3 129.0447 9005.1 12 130.0399 2990.3 4 134.0601 41695.6 55 141.0448 5409.3 7 143.0604 31986.7 42 144.0442 2246.2 3 145.0283 18567 24 155.0606 3236.6 4 156.0443 12903.1 17 157.0285 1892.6 2 160.0394 3259.7 4 161.0702 2655.1 3 162.0548 12722.2 17 169.0397 17366.5 23 171.0317 3380.7 4 171.0553 15988.7 21 172.0392 29138.2 39 177.0547 14852.5 19 182.0718 7036.3 9 183.0552 33306.8 44 186.0553 3523.9 4 187.0502 6572.2 8 199.0502 6565.3 8 200.0338 6771.3 9 201.042 24548.6 32 201.0659 35315.9 47 202.05 3709.5 4 210.0423 15560.9 20 210.0662 25401 34 211.0502 7062.7 9 216.0654 79463.5 106 225.0651 3514.4 4 242.0323 6279 8 261.0787 1982.3 2 272.0809 7967.5 10 273.0661 6405 8 273.0896 10120 13 275.0827 4453.2 5 284.0822 2062.1 2 287.0817 21633.3 28 288.0648 4800.8 6 288.1127 7882 10 289.0964 9694.3 12 300.0768 9291 12 301.0846 66933.9 89 303.0763 10588.2 14 312.0765 7429.8 9 315.1 16938.3 22 316.1078 45558 61 317.0918 6995.8 9 328.0713 28103.2 37 329.0793 745764.4 999 340.0711 5622 7 344.1027 603362.2 808 372.0976 127094.6 170 //