ACCESSION: MSBNK-Eawag-EA008911
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 60%; 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 (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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0fc0-0946000000-f516220e4e8d1b4ba054
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.51
  89.0386 C7H5+ 1 89.0386 0.04
  91.0539 C7H7+ 1 91.0542 -3.59
  105.0335 C7H5O+ 1 105.0335 -0.2
  106.0653 C7H8N+ 1 106.0651 1.93
  107.0492 C7H7O+ 1 107.0491 0.27
  114.0338 C8H4N+ 1 114.0338 -0.31
  116.0497 C8H6N+ 1 116.0495 2.11
  117.0573 C8H7N+ 1 117.0573 0.25
  119.0365 C7H5NO+ 1 119.0366 -0.55
  120.0444 C7H6NO+ 1 120.0444 0.33
  121.0647 C8H9O+ 1 121.0648 -1
  127.0414 C9H5N+ 1 127.0417 -2.29
  128.049 C9H6N+ 1 128.0495 -3.95
  129.0337 C9H5O+ 1 129.0335 1.77
  129.0447 C8H5N2+ 1 129.0447 -0.04
  130.04 C7H4N3+ 1 130.04 0.13
  131.0491 C9H7O+ 1 131.0491 -0.09
  131.0605 C8H7N2+ 1 131.0604 1.19
  132.0441 C8H6NO+ 1 132.0444 -2.12
  133.0287 C8H5O2+ 1 133.0284 1.91
  133.0522 C8H7NO+ 1 133.0522 -0.27
  134.0601 C8H8NO+ 1 134.06 0.37
  141.0448 C9H5N2+ 1 141.0447 0.68
  142.0521 C9H6N2+ 1 142.0525 -3.52
  143.0366 C9H5NO+ 1 143.0366 0.45
  143.0604 C9H7N2+ 1 143.0604 0.32
  144.0443 C9H6NO+ 1 144.0444 -0.49
  145.0284 C9H5O2+ 1 145.0284 -0.25
  145.0522 C9H7NO+ 1 145.0522 -0.11
  155.0605 C10H7N2+ 1 155.0604 0.74
  156.0444 C10H6NO+ 1 156.0444 0.19
  157.0282 C10H5O2+ 1 157.0284 -1.57
  159.0552 C9H7N2O+ 1 159.0553 -0.81
  160.0391 C9H6NO2+ 1 160.0393 -1.28
  161.0709 C9H9N2O+ 1 161.0709 -0.31
  169.0396 C10H5N2O+ 1 169.0396 -0.17
  170.0477 C10H6N2O+ 1 170.0475 1.5
  171.0317 C10H5NO2+ 1 171.0315 1.58
  171.0552 C10H7N2O+ 1 171.0553 -0.29
  172.0393 C10H6NO2+ 1 172.0393 0.03
  173.0471 C10H7NO2+ 1 173.0471 0.06
  177.0546 C10H9O3+ 1 177.0546 0.05
  182.0473 C11H6N2O+ 1 182.0475 -0.74
  182.0713 C11H8N3+ 1 182.0713 -0.02
  183.0553 C11H7N2O+ 1 183.0553 0.11
  184.0392 C11H6NO2+ 1 184.0393 -0.46
  186.055 C11H8NO2+ 1 186.055 0.35
  187.0503 C10H7N2O2+ 1 187.0502 0.51
  197.0347 C11H5N2O2+ 1 197.0346 0.84
  199.0502 C11H7N2O2+ 1 199.0502 0.18
  200.0342 C11H6NO3+ 1 200.0342 0.1
  201.042 C11H7NO3+ 1 201.042 -0.07
  201.0661 C11H9N2O2+ 1 201.0659 1.32
  210.0424 C12H6N2O2+ 1 210.0424 0.2
  210.066 C12H8N3O+ 1 210.0662 -1.09
  211.0501 C12H7N2O2+ 1 211.0502 -0.4
  216.0654 C12H10NO3+ 1 216.0655 -0.46
  227.0454 C12H7N2O3+ 1 227.0451 1.15
  233.0715 C15H9N2O+ 1 233.0709 2.23
  242.0322 C12H6N2O4+ 1 242.0322 -0.03
  244.0873 C16H10N3+ 2 244.0869 1.54
  245.071 C16H9N2O+ 1 245.0709 0.04
  246.0788 C16H10N2O+ 1 246.0788 0.14
  247.0872 C16H11N2O+ 1 247.0866 2.47
  257.0719 C17H9N2O+ 1 257.0709 3.81
  259.0868 C17H11N2O+ 1 259.0866 0.81
  261.0784 C17H11NO2+ 1 261.0784 -0.08
  262.0854 C17H12NO2+ 1 262.0863 -3.11
  272.0817 C17H10N3O+ 1 272.0818 -0.55
  273.0657 C17H9N2O2+ 1 273.0659 -0.56
  273.0894 C17H11N3O+ 1 273.0897 -1.07
  274.0734 C17H10N2O2+ 1 274.0737 -0.94
  275.0812 C17H11N2O2+ 1 275.0815 -1.14
  284.0827 C20H12O2+ 2 284.0832 -1.69
  287.0814 C18H11N2O2+ 1 287.0815 -0.47
  288.0664 C18H10NO3+ 1 288.0655 3.06
  300.0766 C18H10N3O2+ 1 300.0768 -0.54
  301.0844 C18H11N3O2+ 2 301.0846 -0.52
  312.0768 C19H10N3O2+ 2 312.0768 0.15
  315.1015 C19H13N3O2+ 2 315.1002 4.1
  316.1083 C19H14N3O2+ 2 316.1081 0.75
  317.09 C16H15NO6+ 2 317.0894 2.05
  328.0713 C19H10N3O3+ 1 328.0717 -1
  329.0792 C19H11N3O3+ 2 329.0795 -0.86
  344.1026 C20H14N3O3+ 1 344.103 -1.18
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  77.0385 2130 6
  89.0386 7869.4 23
  91.0539 2952 8
  105.0335 3219.4 9
  106.0653 2903.6 8
  107.0492 6383.2 19
  114.0338 8020.7 24
  116.0497 3996.6 11
  117.0573 2453.5 7
  119.0365 3912.1 11
  120.0444 15453.7 46
  121.0647 3742.7 11
  127.0414 2733.7 8
  128.049 2199.1 6
  129.0337 5536.8 16
  129.0447 27738.9 83
  130.04 20042.6 60
  131.0491 3503.9 10
  131.0605 2249.2 6
  132.0441 3967.4 11
  133.0287 3512 10
  133.0522 25245.8 75
  134.0601 56942.2 170
  141.0448 17864.9 53
  142.0521 1886.4 5
  143.0366 10889.2 32
  143.0604 28650.4 85
  144.0443 3652.9 10
  145.0284 11846.5 35
  145.0522 22710.1 68
  155.0605 8834.2 26
  156.0444 89661.8 268
  157.0282 8863.1 26
  159.0552 2796.3 8
  160.0391 4022.2 12
  161.0709 3934.1 11
  169.0396 29279 87
  170.0477 9350.1 28
  171.0317 3687.7 11
  171.0552 23716.5 71
  172.0393 113097.5 339
  173.0471 12696.4 38
  177.0546 13732 41
  182.0473 11772.4 35
  182.0713 5923.6 17
  183.0553 187388 562
  184.0392 4612.4 13
  186.055 3467.3 10
  187.0503 6639.6 19
  197.0347 2570.4 7
  199.0502 39438.4 118
  200.0342 69916.4 209
  201.042 61788 185
  201.0661 9297.5 27
  210.0424 42082.5 126
  210.066 7140 21
  211.0501 15454.7 46
  216.0654 26078.5 78
  227.0454 3052.3 9
  233.0715 3635.7 10
  242.0322 15379 46
  244.0873 5613.9 16
  245.071 6673.6 20
  246.0788 7861.1 23
  247.0872 3925 11
  257.0719 2375.7 7
  259.0868 5009.1 15
  261.0784 4775.4 14
  262.0854 2645 7
  272.0817 52827.2 158
  273.0657 33434.3 100
  273.0894 29532.9 88
  274.0734 13306.4 39
  275.0812 9335.9 28
  284.0827 5201 15
  287.0814 8284.5 24
  288.0664 3934.1 11
  300.0766 52739.1 158
  301.0844 106329 318
  312.0768 3974.2 11
  315.1015 2340.1 7
  316.1083 3804.9 11
  317.09 2376.8 7
  328.0713 129079.2 387
  329.0792 333060 999
  344.1026 32469.5 97
//