ACCESSION: EA008911
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0385 1 C6H5+ 77.0386 -1.51
  89.0386 1 C7H5+ 89.0386 0.04
  91.0539 1 C7H7+ 91.0542 -3.59
  105.0335 1 C7H5O+ 105.0335 -0.2
  106.0653 1 C7H8N+ 106.0651 1.93
  107.0492 1 C7H7O+ 107.0491 0.27
  114.0338 1 C8H4N+ 114.0338 -0.31
  116.0497 1 C8H6N+ 116.0495 2.11
  117.0573 1 C8H7N+ 117.0573 0.25
  119.0365 1 C7H5NO+ 119.0366 -0.55
  120.0444 1 C7H6NO+ 120.0444 0.33
  121.0647 1 C8H9O+ 121.0648 -1
  127.0414 1 C9H5N+ 127.0417 -2.29
  128.049 1 C9H6N+ 128.0495 -3.95
  129.0337 1 C9H5O+ 129.0335 1.77
  129.0447 1 C8H5N2+ 129.0447 -0.04
  130.04 1 C7H4N3+ 130.04 0.13
  131.0491 1 C9H7O+ 131.0491 -0.09
  131.0605 1 C8H7N2+ 131.0604 1.19
  132.0441 1 C8H6NO+ 132.0444 -2.12
  133.0287 1 C8H5O2+ 133.0284 1.91
  133.0522 1 C8H7NO+ 133.0522 -0.27
  134.0601 1 C8H8NO+ 134.06 0.37
  141.0448 1 C9H5N2+ 141.0447 0.68
  142.0521 1 C9H6N2+ 142.0525 -3.52
  143.0366 1 C9H5NO+ 143.0366 0.45
  143.0604 1 C9H7N2+ 143.0604 0.32
  144.0443 1 C9H6NO+ 144.0444 -0.49
  145.0284 1 C9H5O2+ 145.0284 -0.25
  145.0522 1 C9H7NO+ 145.0522 -0.11
  155.0605 1 C10H7N2+ 155.0604 0.74
  156.0444 1 C10H6NO+ 156.0444 0.19
  157.0282 1 C10H5O2+ 157.0284 -1.57
  159.0552 1 C9H7N2O+ 159.0553 -0.81
  160.0391 1 C9H6NO2+ 160.0393 -1.28
  161.0709 1 C9H9N2O+ 161.0709 -0.31
  169.0396 1 C10H5N2O+ 169.0396 -0.17
  170.0477 1 C10H6N2O+ 170.0475 1.5
  171.0317 1 C10H5NO2+ 171.0315 1.58
  171.0552 1 C10H7N2O+ 171.0553 -0.29
  172.0393 1 C10H6NO2+ 172.0393 0.03
  173.0471 1 C10H7NO2+ 173.0471 0.06
  177.0546 1 C10H9O3+ 177.0546 0.05
  182.0473 1 C11H6N2O+ 182.0475 -0.74
  182.0713 1 C11H8N3+ 182.0713 -0.02
  183.0553 1 C11H7N2O+ 183.0553 0.11
  184.0392 1 C11H6NO2+ 184.0393 -0.46
  186.055 1 C11H8NO2+ 186.055 0.35
  187.0503 1 C10H7N2O2+ 187.0502 0.51
  197.0347 1 C11H5N2O2+ 197.0346 0.84
  199.0502 1 C11H7N2O2+ 199.0502 0.18
  200.0342 1 C11H6NO3+ 200.0342 0.1
  201.042 1 C11H7NO3+ 201.042 -0.07
  201.0661 1 C11H9N2O2+ 201.0659 1.32
  210.0424 1 C12H6N2O2+ 210.0424 0.2
  210.066 1 C12H8N3O+ 210.0662 -1.09
  211.0501 1 C12H7N2O2+ 211.0502 -0.4
  216.0654 1 C12H10NO3+ 216.0655 -0.46
  227.0454 1 C12H7N2O3+ 227.0451 1.15
  233.0715 1 C15H9N2O+ 233.0709 2.23
  242.0322 1 C12H6N2O4+ 242.0322 -0.03
  244.0873 1 C16H10N3+ 244.0869 1.54
  245.071 1 C16H9N2O+ 245.0709 0.04
  246.0788 1 C16H10N2O+ 246.0788 0.14
  247.0872 1 C16H11N2O+ 247.0866 2.47
  257.0719 1 C17H9N2O+ 257.0709 3.81
  259.0868 1 C17H11N2O+ 259.0866 0.81
  261.0784 1 C17H11NO2+ 261.0784 -0.08
  262.0854 1 C17H12NO2+ 262.0863 -3.11
  272.0817 1 C17H10N3O+ 272.0818 -0.55
  273.0657 1 C17H9N2O2+ 273.0659 -0.56
  273.0894 1 C17H11N3O+ 273.0897 -1.07
  274.0734 1 C17H10N2O2+ 274.0737 -0.94
  275.0812 1 C17H11N2O2+ 275.0815 -1.14
  284.0827 1 C20H12O2+ 284.0832 -1.69
  287.0814 1 C18H11N2O2+ 287.0815 -0.47
  288.0664 1 C18H10NO3+ 288.0655 3.06
  300.0766 1 C18H10N3O2+ 300.0768 -0.54
  301.0844 1 C18H11N3O2+ 301.0846 -0.52
  312.0768 1 C19H10N3O2+ 312.0768 0.15
  315.1015 1 C19H13N3O2+ 315.1002 4.1
  316.1083 1 C19H14N3O2+ 316.1081 0.75
  317.09 1 C16H15NO6+ 317.0894 2.05
  328.0713 1 C19H10N3O3+ 328.0717 -1
  329.0792 1 C19H11N3O3+ 329.0795 -0.86
  344.1026 1 C20H14N3O3+ 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
