ACCESSION: MSBNK-Eawag-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 (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-YL]oxyphenyl]-3-methoxy-prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₇N₃O₅
CH$EXACT_MASS: 403.1168206
CH$SMILES: CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
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: CHEMSPIDER 2298772
CH$LINK: COMPTOX DTXSID0032520
CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N
CH$LINK: KEGG C18558
CH$LINK: PUBCHEM CID:3034285

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//