ACCESSION: MSBNK-Eawag-EA008910
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004l-0119000000-e01c0568df01a3c3878d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0655 C7H8N+ 1 106.0651 3.43
  107.0491 C7H7O+ 1 107.0491 -0.48
  120.0441 C7H6NO+ 1 120.0444 -2.67
  129.0447 C8H5N2+ 1 129.0447 -0.35
  130.0399 C7H4N3+ 1 130.04 -0.64
  134.0601 C8H8NO+ 1 134.06 0.3
  141.0448 C9H5N2+ 1 141.0447 0.61
  143.0604 C9H7N2+ 1 143.0604 0.04
  144.0442 C9H6NO+ 1 144.0444 -1.39
  145.0283 C9H5O2+ 1 145.0284 -0.59
  155.0606 C10H7N2+ 1 155.0604 1.26
  156.0443 C10H6NO+ 1 156.0444 -0.64
  157.0285 C10H5O2+ 1 157.0284 0.79
  160.0394 C9H6NO2+ 1 160.0393 0.84
  161.0702 C9H9N2O+ 1 161.0709 -4.28
  162.0548 C9H8NO2+ 1 162.055 -1.02
  169.0397 C10H5N2O+ 1 169.0396 0.6
  171.0317 C10H5NO2+ 1 171.0315 1.4
  171.0553 C10H7N2O+ 1 171.0553 0.06
  172.0392 C10H6NO2+ 1 172.0393 -0.44
  177.0547 C10H9O3+ 1 177.0546 0.17
  182.0718 C11H8N3+ 2 182.0713 2.67
  183.0552 C11H7N2O+ 1 183.0553 -0.32
  186.0553 C11H8NO2+ 1 186.055 1.59
  187.0502 C10H7N2O2+ 1 187.0502 -0.29
  199.0502 C11H7N2O2+ 1 199.0502 -0.22
  200.0338 C11H6NO3+ 1 200.0342 -2.3
  201.042 C11H7NO3+ 1 201.042 0.03
  201.0659 C11H9N2O2+ 1 201.0659 0.38
  202.05 C11H8NO3+ 1 202.0499 0.5
  210.0423 C12H6N2O2+ 1 210.0424 -0.38
  210.0662 C12H8N3O+ 1 210.0662 0.2
  211.0502 C12H7N2O2+ 1 211.0502 0.17
  216.0654 C12H10NO3+ 1 216.0655 -0.41
  225.0651 C13H9N2O2+ 1 225.0659 -3.53
  242.0323 C12H6N2O4+ 1 242.0322 0.46
  261.0787 C17H11NO2+ 1 261.0784 1.03
  272.0809 C17H10N3O+ 1 272.0818 -3.41
  273.0661 C17H9N2O2+ 1 273.0659 0.83
  273.0896 C17H11N3O+ 1 273.0897 -0.31
  275.0827 C17H11N2O2+ 1 275.0815 4.2
  284.0822 C20H12O2+ 2 284.0832 -3.45
  287.0817 C18H11N2O2+ 1 287.0815 0.79
  288.0648 C18H10NO3+ 1 288.0655 -2.64
  288.1127 C18H14N3O+ 1 288.1131 -1.49
  289.0964 C18H13N2O2+ 1 289.0972 -2.71
  300.0768 C18H10N3O2+ 2 300.0768 0.06
  301.0846 C18H11N3O2+ 2 301.0846 0.11
  303.0763 C18H11N2O3+ 1 303.0764 -0.23
  312.0765 C19H10N3O2+ 1 312.0768 -0.71
  315.1 C19H13N3O2+ 2 315.1002 -0.72
  316.1078 C19H14N3O2+ 1 316.1081 -0.77
  317.0918 C19H13N2O3+ 1 317.0921 -0.75
  328.0713 C19H10N3O3+ 1 328.0717 -1.24
  329.0793 C19H11N3O3+ 2 329.0795 -0.43
  340.0711 C20H10N3O3+ 1 340.0717 -1.73
  344.1027 C20H14N3O3+ 2 344.103 -0.75
  372.0976 C21H14N3O4+ 1 372.0979 -0.79
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  106.0655 2602.1 3
  107.0491 3356.3 4
  120.0441 2680.8 3
  129.0447 9005.1 12
  130.0399 2990.3 4
  134.0601 41695.6 55
  141.0448 5409.3 7
  143.0604 31986.7 42
  144.0442 2246.2 3
  145.0283 18567 24
  155.0606 3236.6 4
  156.0443 12903.1 17
  157.0285 1892.6 2
  160.0394 3259.7 4
  161.0702 2655.1 3
  162.0548 12722.2 17
  169.0397 17366.5 23
  171.0317 3380.7 4
  171.0553 15988.7 21
  172.0392 29138.2 39
  177.0547 14852.5 19
  182.0718 7036.3 9
  183.0552 33306.8 44
  186.0553 3523.9 4
  187.0502 6572.2 8
  199.0502 6565.3 8
  200.0338 6771.3 9
  201.042 24548.6 32
  201.0659 35315.9 47
  202.05 3709.5 4
  210.0423 15560.9 20
  210.0662 25401 34
  211.0502 7062.7 9
  216.0654 79463.5 106
  225.0651 3514.4 4
  242.0323 6279 8
  261.0787 1982.3 2
  272.0809 7967.5 10
  273.0661 6405 8
  273.0896 10120 13
  275.0827 4453.2 5
  284.0822 2062.1 2
  287.0817 21633.3 28
  288.0648 4800.8 6
  288.1127 7882 10
  289.0964 9694.3 12
  300.0768 9291 12
  301.0846 66933.9 89
  303.0763 10588.2 14
  312.0765 7429.8 9
  315.1 16938.3 22
  316.1078 45558 61
  317.0918 6995.8 9
  328.0713 28103.2 37
  329.0793 745764.4 999
  340.0711 5622 7
  344.1027 603362.2 808
  372.0976 127094.6 170
//