ACCESSION: MSBNK-Eawag-EA008912
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0kn9-0921000000-67f8139f3857e48f3f72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.98
  68.9972 C3HO2+ 1 68.9971 0.93
  77.0387 C6H5+ 1 77.0386 1.08
  79.0543 C6H7+ 1 79.0542 1.31
  89.0385 C7H5+ 1 89.0386 -0.52
  91.0417 C6H5N+ 1 91.0417 0.21
  91.0542 C7H7+ 1 91.0542 -0.29
  103.0417 C7H5N+ 1 103.0417 0.77
  103.0543 C8H7+ 1 103.0542 0.61
  104.0495 C7H6N+ 1 104.0495 0.14
  105.0337 C7H5O+ 1 105.0335 1.61
  105.0574 C7H7N+ 1 105.0573 1.23
  107.049 C7H7O+ 1 107.0491 -0.85
  114.0338 C8H4N+ 1 114.0338 -0.14
  115.0412 C8H5N+ 1 115.0417 -4.26
  116.0495 C8H6N+ 1 116.0495 -0.13
  117.0334 C8H5O+ 1 117.0335 -0.44
  117.0571 C8H7N+ 1 117.0573 -1.97
  118.0414 C8H6O+ 1 118.0413 0.62
  119.0366 C7H5NO+ 1 119.0366 0.04
  120.0444 C7H6NO+ 1 120.0444 0.41
  127.0417 C9H5N+ 1 127.0417 0.23
  128.0494 C9H6N+ 1 128.0495 -0.59
  129.0339 C9H5O+ 1 129.0335 2.86
  129.0447 C8H5N2+ 1 129.0447 -0.19
  130.0288 C8H4NO+ 1 130.0287 0.38
  130.0399 C7H4N3+ 1 130.04 -0.26
  131.0606 C8H7N2+ 1 131.0604 1.49
  132.0443 C8H6NO+ 1 132.0444 -0.68
  133.0285 C8H5O2+ 1 133.0284 0.63
  133.0522 C8H7NO+ 1 133.0522 0.19
  134.0364 C8H6O2+ 1 134.0362 1.19
  134.0601 C8H8NO+ 1 134.06 0.3
  140.0493 C10H6N+ 1 140.0495 -1.04
  141.0447 C9H5N2+ 1 141.0447 -0.39
  143.0366 C9H5NO+ 1 143.0366 0.45
  143.0604 C9H7N2+ 1 143.0604 -0.1
  144.0445 C9H6NO+ 1 144.0444 0.48
  145.0284 C9H5O2+ 1 145.0284 0.24
  145.0522 C9H7NO+ 1 145.0522 -0.04
  146.0237 C8H4NO2+ 1 146.0237 0.1
  154.0286 C10H4NO+ 1 154.0287 -0.72
  154.0522 C10H6N2+ 1 154.0525 -2.53
  155.0362 C10H5NO+ 1 155.0366 -2.36
  155.0604 C10H7N2+ 1 155.0604 0.1
  156.0445 C10H6NO+ 1 156.0444 0.38
  157.0283 C10H5O2+ 1 157.0284 -0.93
  157.0516 C10H7NO+ 1 157.0522 -3.85
  159.0321 C9H5NO2+ 1 159.0315 3.77
  159.0553 C9H7N2O+ 1 159.0553 0.32
  162.0312 C9H6O3+ 1 162.0311 0.46
  169.0396 C10H5N2O+ 1 169.0396 -0.11
  170.0476 C10H6N2O+ 1 170.0475 0.68
  171.0553 C10H7N2O+ 1 171.0553 0.18
  172.0394 C10H6NO2+ 1 172.0393 0.38
  173.0472 C10H7NO2+ 1 173.0471 0.17
  177.055 C10H9O3+ 1 177.0546 2.2
  181.0394 C11H5N2O+ 1 181.0396 -1.32
  182.0474 C11H6N2O+ 1 182.0475 -0.24
  182.0712 C11H8N3+ 1 182.0713 -0.51
  183.0553 C11H7N2O+ 1 183.0553 0
  184.0393 C11H6NO2+ 1 184.0393 -0.08
  186.0543 C11H8NO2+ 1 186.055 -3.74
  187.0499 C10H7N2O2+ 1 187.0502 -1.36
  197.0351 C11H5N2O2+ 1 197.0346 2.87
  199.0502 C11H7N2O2+ 1 199.0502 -0.02
  200.0342 C11H6NO3+ 1 200.0342 0.15
  201.042 C11H7NO3+ 1 201.042 -0.42
  210.0423 C12H6N2O2+ 1 210.0424 -0.38
  211.0503 C12H7N2O2+ 1 211.0502 0.27
  217.0764 C15H9N2+ 1 217.076 1.82
  218.0835 C15H10N2+ 1 218.0838 -1.7
  219.0668 C15H9NO+ 1 219.0679 -4.68
  227.0453 C12H7N2O3+ 1 227.0451 0.62
  233.0713 C15H9N2O+ 1 233.0709 1.5
  242.0326 C12H6N2O4+ 1 242.0322 1.62
  244.087 C16H10N3+ 1 244.0869 0.48
  245.0711 C16H9N2O+ 1 245.0709 0.45
  246.0785 C16H10N2O+ 1 246.0788 -1.24
  247.0875 C16H11N2O+ 1 247.0866 3.81
  257.0703 C17H9N2O+ 1 257.0709 -2.53
  261.0787 C17H11NO2+ 1 261.0784 0.96
  272.0817 C17H10N3O+ 1 272.0818 -0.47
  273.0659 C17H9N2O2+ 1 273.0659 0.35
  273.0898 C17H11N3O+ 2 273.0897 0.54
  274.0734 C17H10N2O2+ 1 274.0737 -1.2
  275.0813 C17H11N2O2+ 1 275.0815 -0.74
  300.0765 C18H10N3O2+ 1 300.0768 -0.68
  301.0845 C18H11N3O2+ 2 301.0846 -0.29
  317.0891 C16H15NO6+ 2 317.0894 -0.82
  328.0713 C19H10N3O3+ 1 328.0717 -0.97
  329.0793 C19H11N3O3+ 2 329.0795 -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
//