ACCESSION: EA008912
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  65.0386 1 C5H5+ 65.0386 0.98
  68.9972 1 C3HO2+ 68.9971 0.93
  77.0387 1 C6H5+ 77.0386 1.08
  79.0543 1 C6H7+ 79.0542 1.31
  89.0385 1 C7H5+ 89.0386 -0.52
  91.0417 1 C6H5N+ 91.0417 0.21
  91.0542 1 C7H7+ 91.0542 -0.29
  103.0417 1 C7H5N+ 103.0417 0.77
  103.0543 1 C8H7+ 103.0542 0.61
  104.0495 1 C7H6N+ 104.0495 0.14
  105.0337 1 C7H5O+ 105.0335 1.61
  105.0574 1 C7H7N+ 105.0573 1.23
  107.049 1 C7H7O+ 107.0491 -0.85
  114.0338 1 C8H4N+ 114.0338 -0.14
  115.0412 1 C8H5N+ 115.0417 -4.26
  116.0495 1 C8H6N+ 116.0495 -0.13
  117.0334 1 C8H5O+ 117.0335 -0.44
  117.0571 1 C8H7N+ 117.0573 -1.97
  118.0414 1 C8H6O+ 118.0413 0.62
  119.0366 1 C7H5NO+ 119.0366 0.04
  120.0444 1 C7H6NO+ 120.0444 0.41
  127.0417 1 C9H5N+ 127.0417 0.23
  128.0494 1 C9H6N+ 128.0495 -0.59
  129.0339 1 C9H5O+ 129.0335 2.86
  129.0447 1 C8H5N2+ 129.0447 -0.19
  130.0288 1 C8H4NO+ 130.0287 0.38
  130.0399 1 C7H4N3+ 130.04 -0.26
  131.0606 1 C8H7N2+ 131.0604 1.49
  132.0443 1 C8H6NO+ 132.0444 -0.68
  133.0285 1 C8H5O2+ 133.0284 0.63
  133.0522 1 C8H7NO+ 133.0522 0.19
  134.0364 1 C8H6O2+ 134.0362 1.19
  134.0601 1 C8H8NO+ 134.06 0.3
  140.0493 1 C10H6N+ 140.0495 -1.04
  141.0447 1 C9H5N2+ 141.0447 -0.39
  143.0366 1 C9H5NO+ 143.0366 0.45
  143.0604 1 C9H7N2+ 143.0604 -0.1
  144.0445 1 C9H6NO+ 144.0444 0.48
  145.0284 1 C9H5O2+ 145.0284 0.24
  145.0522 1 C9H7NO+ 145.0522 -0.04
  146.0237 1 C8H4NO2+ 146.0237 0.1
  154.0286 1 C10H4NO+ 154.0287 -0.72
  154.0522 1 C10H6N2+ 154.0525 -2.53
  155.0362 1 C10H5NO+ 155.0366 -2.36
  155.0604 1 C10H7N2+ 155.0604 0.1
  156.0445 1 C10H6NO+ 156.0444 0.38
  157.0283 1 C10H5O2+ 157.0284 -0.93
  157.0516 1 C10H7NO+ 157.0522 -3.85
  159.0321 1 C9H5NO2+ 159.0315 3.77
  159.0553 1 C9H7N2O+ 159.0553 0.32
  162.0312 1 C9H6O3+ 162.0311 0.46
  169.0396 1 C10H5N2O+ 169.0396 -0.11
  170.0476 1 C10H6N2O+ 170.0475 0.68
  171.0553 1 C10H7N2O+ 171.0553 0.18
  172.0394 1 C10H6NO2+ 172.0393 0.38
  173.0472 1 C10H7NO2+ 173.0471 0.17
  177.055 1 C10H9O3+ 177.0546 2.2
  181.0394 1 C11H5N2O+ 181.0396 -1.32
  182.0474 1 C11H6N2O+ 182.0475 -0.24
  182.0712 1 C11H8N3+ 182.0713 -0.51
  183.0553 1 C11H7N2O+ 183.0553 0
  184.0393 1 C11H6NO2+ 184.0393 -0.08
  186.0543 1 C11H8NO2+ 186.055 -3.74
  187.0499 1 C10H7N2O2+ 187.0502 -1.36
  197.0351 1 C11H5N2O2+ 197.0346 2.87
  199.0502 1 C11H7N2O2+ 199.0502 -0.02
  200.0342 1 C11H6NO3+ 200.0342 0.15
  201.042 1 C11H7NO3+ 201.042 -0.42
  210.0423 1 C12H6N2O2+ 210.0424 -0.38
  211.0503 1 C12H7N2O2+ 211.0502 0.27
  217.0764 1 C15H9N2+ 217.076 1.82
  218.0835 1 C15H10N2+ 218.0838 -1.7
  219.0668 1 C15H9NO+ 219.0679 -4.68
  227.0453 1 C12H7N2O3+ 227.0451 0.62
  233.0713 1 C15H9N2O+ 233.0709 1.5
  242.0326 1 C12H6N2O4+ 242.0322 1.62
  244.087 1 C16H10N3+ 244.0869 0.48
  245.0711 1 C16H9N2O+ 245.0709 0.45
  246.0785 1 C16H10N2O+ 246.0788 -1.24
  247.0875 1 C16H11N2O+ 247.0866 3.81
  257.0703 1 C17H9N2O+ 257.0709 -2.53
  261.0787 1 C17H11NO2+ 261.0784 0.96
  272.0817 1 C17H10N3O+ 272.0818 -0.47
  273.0659 1 C17H9N2O2+ 273.0659 0.35
  273.0898 1 C17H11N3O+ 273.0897 0.54
  274.0734 1 C17H10N2O2+ 274.0737 -1.2
  275.0813 1 C17H11N2O2+ 275.0815 -0.74
  300.0765 1 C18H10N3O2+ 300.0768 -0.68
  301.0845 1 C18H11N3O2+ 301.0846 -0.29
  317.0891 1 C16H15NO6+ 317.0894 -0.82
  328.0713 1 C19H10N3O3+ 328.0717 -0.97
  329.0793 1 C19H11N3O3+ 329.0795 -0.74
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  65.0386 2336.3 7
  68.9972 3814.2 12
  77.0387 3029.7 9
  79.0543 2222.7 7
  89.0385 17700.4 56
  91.0417 3095.1 9
  91.0542 3534.2 11
  103.0417 5446.8 17
  103.0543 3783.9 12
  104.0495 14347.9 45
  105.0337 5318.9 16
  105.0574 4767.7 15
  107.049 6356 20
  114.0338 14363.8 45
  115.0412 3326.4 10
  116.0495 16770.9 53
  117.0334 4254.6 13
  117.0571 5402 17
  118.0414 5279.2 16
  119.0366 6468.5 20
  120.0444 18093.2 57
  127.0417 8170.4 26
  128.0494 11481.3 36
  129.0339 9678.9 30
  129.0447 48807.7 155
  130.0288 8210.6 26
  130.0399 46292.9 147
  131.0606 4860.6 15
  132.0443 7038.2 22
  133.0285 7746.7 24
  133.0522 48300.5 153
  134.0364 5024.1 15
  134.0601 46817.5 149
  140.0493 3287.9 10
  141.0447 15305 48
  143.0366 8054 25
  143.0604 24795.3 78
  144.0445 22920.1 72
  145.0284 7475.3 23
  145.0522 30072.3 95
  146.0237 12524.5 39
  154.0286 2688.5 8
  154.0522 2644.6 8
  155.0362 4282.5 13
  155.0604 16691.5 53
  156.0445 228108.7 726
  157.0283 6234.4 19
  157.0516 3069.5 9
  159.0321 2724.8 8
  159.0553 3875 12
  162.0312 8206.5 26
  169.0396 12525.9 39
  170.0476 15031.2 47
  171.0553 38311 121
  172.0394 313822.2 999
  173.0472 5847.3 18
  177.055 2366 7
  181.0394 4359.2 13
  182.0474 18285.9 58
  182.0712 3729 11
  183.0553 95507.1 304
  184.0393 5627.8 17
  186.0543 4307.9 13
  187.0499 2455.5 7
  197.0351 3443.1 10
  199.0502 60372.5 192
  200.0342 108655.2 345
  201.042 17860.4 56
  210.0423 20973.1 66
  211.0503 12478.2 39
  217.0764 2352.6 7
  218.0835 5844.8 18
  219.0668 2138.6 6
  227.0453 3881 12
  233.0713 3369 10
  242.0326 5970.6 19
  244.087 9445.1 30
  245.0711 16896.5 53
  246.0785 7315.4 23
  247.0875 2434 7
  257.0703 4856.4 15
  261.0787 1854.1 5
  272.0817 43996 140
  273.0659 20998.1 66
  273.0898 7695.9 24
  274.0734 12063 38
  275.0813 8203.1 26
  300.0765 53419.7 170
  301.0845 20161.3 64
  317.0891 2723.6 8
  328.0713 88209.6 280
  329.0793 19871.3 63
