ACCESSION: MSBNK-Athens_Univ-AU324504
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3245

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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 404.1239
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-004i-0119000000-f7f4f6973d3504b2ca3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0436 C8H5N2+ 2 129.0447 -9.06
  133.0508 C5H9O4+ 3 133.0495 9.23
  141.0431 C6H7NO3+ 2 141.042 7.68
  145.0271 C7H3N3O+ 3 145.0271 0.52
  145.0508 C6H9O4+ 3 145.0495 8.44
  162.0538 C9H8NO2+ 3 162.055 -7.42
  170.0454 C7H8NO4+ 2 170.0448 3.41
  171.0294 C7H7O5+ 3 171.0288 3.62
  171.0538 C7H9NO4+ 2 171.0526 6.97
  173.0437 C5H7N3O4+ 3 173.0431 3.57
  177.0533 C8H7N3O2+ 4 177.0533 -0.14
  182.0701 C11H8N3+ 3 182.0713 -6.19
  183.054 C11H7N2O+ 2 183.0553 -6.87
  184.0576 C10[13]CH7N2O+ 1 184.0592 -8.84
  201.0409 C11H7NO3+ 3 201.042 -5.86
  202.0463 C10[13]CH7NO3+ 1 202.0459 1.97
  211.048 C9H9NO5+ 2 211.0475 2.16
  216.0646 C12H10NO3+ 3 216.0655 -4.1
  217.0683 C11[13]CH10NO3+ 1 217.0694 -5.4
  242.0309 C12H6N2O4+ 3 242.0322 -5.25
  273.0884 C17H11N3O+ 3 273.0897 -4.67
  274.0716 C14H12NO5+ 3 274.071 2.32
  274.0903 C16[13]CH11N3O+ 1 274.0936 -12.04
  275.0799 C14H13NO5+ 3 275.0788 4.05
  288.1121 C18H14N3O+ 3 288.1131 -3.47
  289.0957 C15H15NO5+ 2 289.0945 4.09
  301.0841 C18H11N3O2+ 3 301.0846 -1.71
  303.077 C18H11N2O3+ 2 303.0764 2.02
  312.0762 C19H10N3O2+ 3 312.0768 -1.75
  316.1075 C19H14N3O2+ 3 316.1081 -1.87
  317.0915 C19H13N2O3+ 2 317.0921 -1.83
  317.1092 C18[13]CH14N3O2+ 1 317.112 -8.71
  329.0794 C19H11N3O3+ 2 329.0795 -0.2
  330.0825 C19H12N3O3+ 3 330.0873 -14.7
  344.1028 C20H14N3O3+ 2 344.103 -0.54
  345.1053 C20H15N3O3+ 3 345.1108 -15.78
  372.0975 C21H14N3O4+ 1 372.0979 -1.02
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  129.0436 6508 10
  133.0508 4868 8
  141.0431 3676 6
  145.0271 8288 13
  145.0508 5332 8
  162.0538 3228 5
  170.0454 3764 6
  171.0294 4040 6
  171.0538 11604 19
  173.0437 5608 9
  177.0533 7648 12
  182.0701 5964 10
  183.054 53416 89
  184.0576 6332 10
  201.0409 31540 53
  202.0463 4612 7
  211.048 7772 13
  216.0646 35872 60
  217.0683 4704 7
  242.0309 3680 6
  273.0884 13464 22
  274.0716 4816 8
  274.0903 4004 6
  275.0799 3616 6
  288.1121 3272 5
  289.0957 3616 6
  301.0841 62160 104
  303.077 3428 5
  312.0762 3652 6
  316.1075 13192 22
  317.0915 3072 5
  317.1092 3444 5
  329.0794 594128 999
  330.0825 106560 179
  344.1028 197256 331
  345.1053 42220 70
  372.0975 21736 36
//