ACCESSION: MSBNK-Athens_Univ-AU324506
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; CE: Ramp 23.7-35.5 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.7-35.5 eV
AC$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 9.030 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$FOCUSED_ION: BASE_PEAK 404.1256
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00fu-0009000000-39f4bfc31982e59d8d0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0444 C8H5N2+ 2 129.0447 -2.88
  133.0517 C8H7NO+ 2 133.0522 -3.84
  134.0599 C8H8NO+ 2 134.06 -1.02
  143.0603 C9H7N2+ 2 143.0604 -0.74
  145.0281 C9H5O2+ 2 145.0284 -1.98
  156.0436 C10H6NO+ 3 156.0444 -5.19
  162.0542 C9H8NO2+ 3 162.055 -4.61
  169.0389 C10H5N2O+ 2 169.0396 -4.45
  171.0549 C10H7N2O+ 2 171.0553 -2.42
  172.0386 C10H6NO2+ 3 172.0393 -3.91
  177.0541 C10H9O3+ 4 177.0546 -3.12
  183.0543 C11H7N2O+ 2 183.0553 -5.39
  199.0494 C11H7N2O2+ 3 199.0502 -3.97
  201.0406 C11H7NO3+ 3 201.042 -7.24
  201.0651 C11H9N2O2+ 3 201.0659 -3.91
  210.0411 C12H6N2O2+ 2 210.0424 -6.08
  210.0654 C12H8N3O+ 3 210.0662 -3.95
  211.0476 C9H9NO5+ 2 211.0475 0.28
  216.0652 C12H10NO3+ 3 216.0655 -1.25
  217.0681 C11[13]CH10NO3+ 1 217.0694 -6.32
  272.0819 C17H10N3O+ 3 272.0818 0.18
  273.0661 C17H9N2O2+ 3 273.0659 0.81
  273.0882 C14H13N2O4+ 3 273.087 4.34
  287.0809 C18H11N2O2+ 2 287.0815 -2.05
  288.1121 C18H14N3O+ 3 288.1131 -3.6
  289.0964 C18H13N2O2+ 2 289.0972 -2.78
  300.0774 C18H10N3O2+ 3 300.0768 2.08
  301.085 C15H13N2O5+ 3 301.0819 10.29
  302.0865 C14[13]CH13N2O5+ 1 302.0858 2.33
  303.0762 C18H11N2O3+ 2 303.0764 -0.81
  312.0758 C19H10N3O2+ 3 312.0768 -3.08
  315.1 C19H13N3O2+ 3 315.1002 -0.81
  316.1076 C16H16N2O5+ 3 316.1054 7.16
  317.0923 C19H13N2O3+ 2 317.0921 0.66
  317.1093 C15[13]CH16N2O5+ 1 317.1093 0.08
  328.0717 C19H10N3O3+ 2 328.0717 0.25
  329.0797 C19H11N3O3+ 2 329.0795 0.48
  330.0828 C18[13]CH11N3O3+ 1 330.0834 -1.76
  331.0847 C17[13]C2H11N3O3+ 1 331.0868 -6.18
  340.0706 C20H10N3O3+ 2 340.0717 -3.17
  344.1032 C20H14N3O3+ 2 344.103 0.58
  345.1059 C19[13]CH14N3O3+ 1 345.1069 -2.8
  346.1081 C18[13]C2H14N3O3+ 1 346.1102 -6.2
  372.0983 C21H14N3O4+ 1 372.0979 1.2
  373.1013 C21H15N3O4+ 2 373.1057 -11.79
  374.1039 C20[13]CH15N3O4+ 1 374.1096 -15.18
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  129.0444 10176 10
  133.0517 4840 5
  134.0599 51824 53
  143.0603 29632 30
  145.0281 14312 14
  156.0436 11312 11
  162.0542 7552 7
  169.0389 9864 10
  171.0549 10600 10
  172.0386 30720 31
  177.0541 9424 9
  183.0543 24976 25
  199.0494 5500 5
  201.0406 16824 17
  201.0651 18956 19
  210.0411 12556 13
  210.0654 16540 17
  211.0476 5068 5
  216.0652 45240 46
  217.0681 5932 6
  272.0819 7208 7
  273.0661 5412 5
  273.0882 8076 8
  287.0809 16600 17
  288.1121 5868 6
  289.0964 7464 7
  300.0774 8212 8
  301.085 52092 54
  302.0865 10984 11
  303.0762 13072 13
  312.0758 5784 5
  315.1 11308 11
  316.1076 63360 65
  317.0923 10304 10
  317.1093 12020 12
  328.0717 24152 25
  329.0797 688076 713
  330.0828 145540 150
  331.0847 11644 12
  340.0706 5176 5
  344.1032 963148 999
  345.1059 194844 202
  346.1081 18276 18
  372.0983 861996 894
  373.1013 449148 465
  374.1039 46040 47
//