ACCESSION: MSBNK-Athens_Univ-AU324503
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-006x-0009000000-4490024fd34fec142c87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0587 C5H10O4+ 3 134.0574 9.93
  143.0591 C9H7N2+ 2 143.0604 -8.98
  145.0276 C7H3N3O+ 3 145.0271 3.92
  162.0539 C9H8NO2+ 3 162.055 -6.35
  171.0541 C10H7N2O+ 2 171.0553 -7.13
  177.0538 C8H7N3O2+ 4 177.0533 3
  183.0538 C8H9NO4+ 2 183.0526 6.32
  201.0412 C11H7NO3+ 3 201.042 -4.09
  210.0416 C12H6N2O2+ 3 210.0424 -3.62
  288.1118 C15H16N2O4+ 3 288.1105 4.62
  301.0845 C18H11N3O2+ 3 301.0846 -0.31
  316.1074 C19H14N3O2+ 3 316.1081 -2.11
  328.0717 C19H10N3O3+ 2 328.0717 0.25
  329.0794 C19H11N3O3+ 2 329.0795 -0.21
  330.0825 C19H12N3O3+ 3 330.0873 -14.46
  340.0701 C20H10N3O3+ 2 340.0717 -4.54
  344.1031 C20H14N3O3+ 2 344.103 0.4
  345.1061 C20H15N3O3+ 3 345.1108 -13.71
  372.0983 C21H14N3O4+ 1 372.0979 1.07
  373.1012 C20[13]CH14N3O4+ 1 373.1001 2.95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  134.0587 11636 18
  143.0591 8316 12
  145.0276 4204 6
  162.0539 3408 5
  171.0541 5440 8
  177.0538 4512 6
  183.0538 4864 7
  201.0412 4224 6
  210.0416 4232 6
  288.1118 3272 5
  301.0845 13396 20
  316.1074 39704 61
  328.0717 4432 6
  329.0794 203512 315
  330.0825 38064 58
  340.0701 3608 5
  344.1031 645316 999
  345.1061 117388 181
  372.0983 481520 745
  373.1012 103064 159
//