ACCESSION: EA008906
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; 75%; R=7500; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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)}
  68.9973 1 C3HO2+ 68.9971 2.38
  77.0385 1 C6H5+ 77.0386 -1.12
  89.0385 1 C7H5+ 89.0386 -0.86
  91.0414 1 C6H5N+ 91.0417 -2.53
  103.0413 1 C7H5N+ 103.0417 -3.6
  104.0494 1 C7H6N+ 104.0495 -0.73
  105.0333 1 C7H5O+ 105.0335 -1.92
  105.0576 1 C7H7N+ 105.0573 2.37
  106.0652 1 C7H8N+ 106.0651 0.89
  107.0495 1 C7H7O+ 107.0491 3.35
  114.0337 1 C8H4N+ 114.0338 -1.1
  115.0416 1 C8H5N+ 115.0417 -0.27
  116.0494 1 C8H6N+ 116.0495 -0.65
  117.0334 1 C8H5O+ 117.0335 -0.78
  117.0576 1 C8H7N+ 117.0573 2.13
  118.0414 1 C8H6O+ 118.0413 0.37
  119.0368 1 C7H5NO+ 119.0366 1.72
  120.0442 1 C7H6NO+ 120.0444 -1.5
  127.0416 1 C9H5N+ 127.0417 -0.48
  128.0497 1 C9H6N+ 128.0495 1.6
  129.0334 1 C9H5O+ 129.0335 -0.32
  129.0446 1 C8H5N2+ 129.0447 -0.66
  130.0291 1 C8H4NO+ 130.0287 2.38
  130.04 1 C7H4N3+ 130.04 0.2
  132.0443 1 C8H6NO+ 132.0444 -0.46
  133.0285 1 C8H5O2+ 133.0284 0.48
  133.0521 1 C8H7NO+ 133.0522 -0.94
  134.0361 1 C8H6O2+ 134.0362 -1.2
  134.0599 1 C8H8NO+ 134.06 -0.67
  141.0447 1 C9H5N2+ 141.0447 -0.1
  143.0365 1 C9H5NO+ 143.0366 -0.81
  143.0602 1 C9H7N2+ 143.0604 -1.22
  144.0443 1 C9H6NO+ 144.0444 -0.97
  145.0285 1 C9H5O2+ 145.0284 0.93
  145.0521 1 C9H7NO+ 145.0522 -1.14
  146.0235 1 C8H4NO2+ 146.0237 -0.99
  146.0601 1 C9H8NO+ 146.06 0.61
  154.0526 1 C10H6N2+ 154.0525 0.65
  155.0363 1 C10H5NO+ 155.0366 -1.97
  155.06 1 C10H7N2+ 155.0604 -2.67
  156.0443 1 C10H6NO+ 156.0444 -0.32
  157.0284 1 C10H5O2+ 157.0284 0.28
  157.0521 1 C10H7NO+ 157.0522 -0.48
  159.0314 1 C9H5NO2+ 159.0315 -0.38
  159.0554 1 C9H7N2O+ 159.0553 0.76
  162.0309 1 C9H6O3+ 162.0311 -1.58
  169.0397 1 C10H5N2O+ 169.0396 0.12
  170.0476 1 C10H6N2O+ 170.0475 0.68
  171.0553 1 C10H7N2O+ 171.0553 -0.17
  172.0392 1 C10H6NO2+ 172.0393 -0.61
  177.0541 1 C10H9O3+ 177.0546 -2.88
  181.0398 1 C11H5N2O+ 181.0396 1.11
  182.0475 1 C11H6N2O+ 182.0475 0.14
  183.0552 1 C11H7N2O+ 183.0553 -0.49
  184.0386 1 C11H6NO2+ 184.0393 -3.72
  186.055 1 C11H8NO2+ 186.055 0.08
  197.0342 1 C11H5N2O2+ 197.0346 -1.8
  199.0501 1 C11H7N2O2+ 199.0502 -0.62
  200.0342 1 C11H6NO3+ 200.0342 -0.25
  201.0417 1 C11H7NO3+ 201.042 -1.61
  210.0422 1 C12H6N2O2+ 210.0424 -0.61
  211.05 1 C12H7N2O2+ 211.0502 -0.78
  219.0683 1 C15H9NO+ 219.0679 1.8
  229.0767 1 C16H9N2+ 229.076 2.9
  233.0708 1 C15H9N2O+ 233.0709 -0.55
  242.0322 1 C12H6N2O4+ 242.0322 0.09
  244.0866 1 C16H10N3+ 244.0869 -1.2
  245.0708 1 C16H9N2O+ 245.0709 -0.61
  246.0791 1 C16H10N2O+ 246.0788 1.4
  259.087 1 C17H11N2O+ 259.0866 1.43
  261.078 1 C17H11NO2+ 261.0784 -1.49
  272.0819 1 C17H10N3O+ 272.0818 0.3
  273.0664 1 C17H9N2O2+ 273.0659 2.15
  274.0736 1 C17H10N2O2+ 274.0737 -0.18
  284.0822 1 C20H12O2+ 284.0832 -3.31
  300.0761 1 C18H10N3O2+ 300.0768 -2.34
  301.0847 1 C18H11N3O2+ 301.0846 0.31
  328.0712 1 C19H10N3O3+ 328.0717 -1.43
  329.0792 1 C19H11N3O3+ 329.0795 -0.77
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  68.9973 6243.3 10
  77.0385 11884.8 20
  89.0385 35051.7 60
  91.0414 5468.3 9
  103.0413 12404.4 21
  104.0494 34624.7 59
  105.0333 8353.4 14
  105.0576 7685.2 13
  106.0652 5950.4 10
  107.0495 5747.5 9
  114.0337 30146.5 51
  115.0416 6802.4 11
  116.0494 30850.3 53
  117.0334 8636.7 14
  117.0576 16125.6 27
  118.0414 8846.5 15
  119.0368 11541.2 19
  120.0442 35754.3 61
  127.0416 14622.2 25
  128.0497 23558.7 40
  129.0334 18501.9 31
  129.0446 89866.1 154
  130.0291 17136.7 29
  130.04 95660.5 164
  132.0443 16424.5 28
  133.0285 15431.5 26
  133.0521 84610.7 145
  134.0361 8849.7 15
  134.0599 73668.1 126
  141.0447 33341.7 57
  143.0365 15640.8 26
  143.0602 41324.3 71
  144.0443 43298.8 74
  145.0285 13923.4 23
  145.0521 47761.7 82
  146.0235 19545.5 33
  146.0601 5614.8 9
  154.0526 5594.7 9
  155.0363 8808.8 15
  155.06 31908 54
  156.0443 380830.9 654
  157.0284 11210.9 19
  157.0521 5778.9 9
  159.0314 7400.8 12
  159.0554 8425.9 14
  162.0309 9587.5 16
  169.0397 24948.6 42
  170.0476 32507.2 55
  171.0553 82147.9 141
  172.0392 581424.8 999
  177.0541 8381.2 14
  181.0398 7867.8 13
  182.0475 28296.5 48
  183.0552 189526 325
  184.0386 8868.8 15
  186.055 8080.9 13
  197.0342 11297.9 19
  199.0501 107120.6 184
  200.0342 206398.1 354
  201.0417 34724.7 59
  210.0422 42708.4 73
  211.05 22498 38
  219.0683 5239.6 9
  229.0767 5703.7 9
  233.0708 7072 12
  242.0322 11806 20
  244.0866 21411.8 36
  245.0708 27552.3 47
  246.0791 14278.9 24
  259.087 6280.9 10
  261.078 6825.6 11
  272.0819 84564.2 145
  273.0664 46138.3 79
  274.0736 16660.6 28
  284.0822 5417.3 9
  300.0761 85996.1 147
  301.0847 45545.9 78
  328.0712 169596.9 291
  329.0792 26479.9 45
