MassBank Record: EA008913



 Azoxystrobin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008913
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-00di-0900000000-9a806ccd261aac6ebd14 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.25 68.997 C3HO2+ 1 68.9971 -1.24 77.0385 C6H5+ 1 77.0386 -0.6 78.0464 C6H6+ 1 78.0464 -0.28 89.0386 C7H5+ 1 89.0386 -0.3 91.0416 C6H5N+ 1 91.0417 -0.56 91.0542 C7H7+ 1 91.0542 -0.51 102.0338 C7H4N+ 1 102.0338 0.14 102.0465 C8H6+ 1 102.0464 0.67 103.0416 C7H5N+ 1 103.0417 -0.3 103.0541 C8H7+ 1 103.0542 -1.33 104.0495 C7H6N+ 1 104.0495 -0.15 105.0335 C7H5O+ 1 105.0335 -0.11 105.0447 C6H5N2+ 1 105.0447 -0.61 105.0573 C7H7N+ 1 105.0573 -0.39 106.0653 C7H8N+ 1 106.0651 1.83 107.0491 C7H7O+ 1 107.0491 -0.67 114.0338 C8H4N+ 1 114.0338 -0.22 115.0417 C8H5N+ 1 115.0417 0.08 115.0542 C9H7+ 1 115.0542 -0.23 116.0495 C8H6N+ 1 116.0495 -0.05 117.0335 C8H5O+ 1 117.0335 -0.27 117.0573 C8H7N+ 1 117.0573 0.17 118.0413 C8H6O+ 1 118.0413 0.03 119.0365 C7H5NO+ 1 119.0366 -0.3 120.0444 C7H6NO+ 1 120.0444 0 121.0647 C8H9O+ 1 121.0648 -0.84 127.0416 C9H5N+ 1 127.0417 -0.32 128.0494 C9H6N+ 1 128.0495 -0.36 129.0336 C9H5O+ 1 129.0335 0.69 129.0447 C8H5N2+ 1 129.0447 -0.27 130.0287 C8H4NO+ 1 130.0287 0 130.0399 C7H4N3+ 1 130.04 -0.49 131.049 C9H7O+ 1 131.0491 -1.38 131.0604 C8H7N2+ 1 131.0604 0.35 132.0445 C8H6NO+ 1 132.0444 0.53 133.0284 C8H5O2+ 1 133.0284 -0.04 133.0522 C8H7NO+ 1 133.0522 -0.11 134.0362 C8H6O2+ 1 134.0362 -0.3 134.06 C8H8NO+ 1 134.06 -0.3 140.0494 C10H6N+ 1 140.0495 -0.61 141.0446 C9H5N2+ 1 141.0447 -0.95 142.0525 C9H6N2+ 1 142.0525 -0.42 143.0364 C9H5NO+ 1 143.0366 -0.88 143.0603 C9H7N2+ 1 143.0604 -0.38 144.0444 C9H6NO+ 1 144.0444 -0.28 145.0283 C9H5O2+ 1 145.0284 -0.94 145.0522 C9H7NO+ 1 145.0522 -0.17 146.0236 C8H4NO2+ 1 146.0237 -0.24 146.06 C9H8NO+ 1 146.06 -0.41 154.0289 C10H4NO+ 1 154.0287 0.91 154.0524 C10H6N2+ 1 154.0525 -0.97 155.0366 C10H5NO+ 1 155.0366 0.22 155.0603 C10H7N2+ 1 155.0604 -0.22 156.0444 C10H6NO+ 1 156.0444 0.13 157.0521 C10H7NO+ 1 157.0522 -0.73 159.0314 C9H5NO2+ 1 159.0315 -0.31 159.0553 C9H7N2O+ 1 159.0553 0.19 162.0314 C9H6O3+ 1 162.0311 1.39 169.0396 C10H5N2O+ 1 169.0396 -0.41 170.0474 C10H6N2O+ 1 170.0475 -0.44 171.0553 C10H7N2O+ 1 171.0553 -0.17 172.0394 C10H6NO2+ 1 172.0393 0.26 181.0396 C11H5N2O+ 1 181.0396 -0.27 182.0475 C11H6N2O+ 1 182.0475 -0.02 183.0552 C11H7N2O+ 1 183.0553 -0.38 197.0344 C11H5N2O2+ 1 197.0346 -0.53 199.0501 C11H7N2O2+ 1 199.0502 -0.37 200.0342 C11H6NO3+ 1 200.0342 -0.15 204.081 C15H10N+ 1 204.0808 1.25 205.0764 C14H9N2+ 1 205.076 1.78 210.0422 C12H6N2O2+ 1 210.0424 -0.9 211.05 C12H7N2O2+ 1 211.0502 -0.82 217.0762 C15H9N2+ 1 217.076 0.58 218.0837 C15H10N2+ 1 218.0838 -0.87 219.0679 C15H9NO+ 1 219.0679 0.3 229.0757 C16H9N2+ 1 229.076 -1.42 233.0709 C15H9N2O+ 1 233.0709 -0.38 242.0322 C12H6N2O4+ 1 242.0322 -0.16 244.0868 C16H10N3+ 1 244.0869 -0.34 245.0708 C16H9N2O+ 1 245.0709 -0.73 246.0785 C16H10N2O+ 1 246.0788 -1.2 247.0864 C16H11N2O+ 1 247.0866 -0.85 272.0816 C17H10N3O+ 1 272.0818 -0.88 273.0654 C17H9N2O2+ 1 273.0659 -1.52 274.0735 C17H10N2O2+ 1 274.0737 -0.51 275.0807 C17H11N2O2+ 1 275.0815 -3.07 300.0767 C18H10N3O2+ 2 300.0768 -0.28 301.0848 C18H11N3O2+ 2 301.0846 0.84 328.0711 C19H10N3O3+ 1 328.0717 -1.67 PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 65.0386 1486.5 3 68.997 4235.3 10 77.0385 12861 32 78.0464 4284.6 10 89.0386 36961.5 93 91.0416 6601.2 16 91.0542 4290 10 102.0338 5878.8 14 102.0465 1987.7 5 103.0416 7439.4 18 103.0541 2321.7 5 104.0495 34633.2 87 105.0335 8283 21 105.0447 5684.9 14 105.0573 4537.5 11 106.0653 2306.1 5 107.0491 3289.1 8 114.0338 22093.8 56 115.0417 7079 17 115.0542 2644.6 6 116.0495 36269.3 92 117.0335 4965.8 12 117.0573 5986.2 15 118.0413 5165.4 13 119.0365 10614.4 26 120.0444 13448.2 34 121.0647 1696.7 4 127.0416 17090.5 43 128.0494 26410.8 67 129.0336 6875.2 17 129.0447 52498.4 133 130.0287 16329.3 41 130.0399 64181 162 131.049 2253.5 5 131.0604 2286.9 5 132.0445 9117.3 23 133.0284 8199.1 20 133.0522 22639 57 134.0362 6260.6 15 134.06 22529.6 57 140.0494 2200 5 141.0446 8931.3 22 142.0525 3462.3 8 143.0364 7847.1 19 143.0603 10829.6 27 144.0444 50940.9 129 145.0283 3586.5 9 145.0522 14068.5 35 146.0236 8797.3 22 146.06 3341.7 8 154.0289 2776.5 7 154.0524 4547.1 11 155.0366 3275.8 8 155.0603 15520.9 39 156.0444 186518 473 157.0521 3263.7 8 159.0314 2661.2 6 159.0553 1631.8 4 162.0314 2429.4 6 169.0396 5320.8 13 170.0474 12279 31 171.0553 38170.4 96 172.0394 393789.7 999 181.0396 6329.8 16 182.0475 13007.5 32 183.0552 21099.5 53 197.0344 2191.4 5 199.0501 20515.6 52 200.0342 46083.4 116 204.081 1587.1 4 205.0764 2576.3 6 210.0422 3541.2 8 211.05 2342.3 5 217.0762 2190.8 5 218.0837 4483.6 11 219.0679 2139.7 5 229.0757 3525.4 8 233.0709 4184.9 10 242.0322 2278.5 5 244.0868 7844.1 19 245.0708 13562.5 34 246.0785 2920.9 7 247.0864 1432.3 3 272.0816 20767.6 52 273.0654 7140.2 18 274.0735 1588.6 4 275.0807 2350.8 5 300.0767 14860.3 37 301.0848 2096.5 5 328.0711 13823.9 35 //