ACCESSION: MSBNK-Athens_Univ-AU203108
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2031

CH$NAME: Azoxystrobin acid
CH$NAME: SCHEMBL435486
CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₅N₃O₅
CH$EXACT_MASS: 389.1011706
CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+
CH$LINK: CAS 1185255-09-7
CH$LINK: CHEBI 83496
CH$LINK: PUBCHEM CID:66685656
CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N
CH$LINK: CHEMSPIDER 28184900
CH$LINK: COMPTOX DTXSID10891507

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.566 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 453.2806
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00di-0009000000-a269fb17bed99c3eda61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0868 C6H13O3+ 3 133.0859 6.61
  149.0238 C8H5O3+ 3 149.0233 2.96
  177.1131 C11H15NO+ 2 177.1148 -9.79
  316.111 C21H16O3+ 3 316.1094 5.22
  329.0822 C21H13O4+ 2 329.0808 4.05
  344.1055 C20H14N3O3+ 1 344.103 7.34
  345.109 C19[13]CH14N3O3+ 1 345.1069 6.1
  346.1211 C20H16N3O3+ 1 346.1186 7.12
  347.1253 C19[13]CH16N3O3+ 1 347.1225 8.05
  372.1015 C21H14N3O4+ 1 372.0979 9.77
  373.1045 C21H15N3O4+ 1 373.1057 -3.24
  374.1064 C20[13]CH15N3O4+ 1 374.1096 -8.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  133.0868 7912 41
  149.0238 2404 12
  177.1131 5036 26
  316.111 2188 11
  329.0822 2256 11
  344.1055 21036 111
  345.109 3616 19
  346.1211 4276 22
  347.1253 1396 7
  372.1015 188208 999
  373.1045 43420 230
  374.1064 5924 31
//