ACCESSION: MSBNK-Athens_Univ-AU203102
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$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 7.9 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$FOCUSED_ION: BASE_PEAK 390.1084
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0009000000-ca3cf18d5e1ad7b0c993
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0219 C6H3N3O2+ 3 149.022 -0.5
  316.1075 C19H14N3O2+ 3 316.1081 -1.79
  329.0795 C19H11N3O3+ 2 329.0795 -0.08
  344.1026 C20H14N3O3+ 1 344.103 -1.05
  345.1051 C19[13]CH14N3O3+ 1 345.106 -2.61
  346.1181 C20H16N3O3+ 1 346.1186 -1.48
  372.0981 C21H14N3O4+ 1 372.0979 0.52
  373.1011 C20[13]CH14N3O4+ 1 373.1018 -1.79
  374.103 C19[13]C2H14N3O4+ 1 374.1036 -1.6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  149.0219 2848 8
  316.1075 2780 8
  329.0795 3700 11
  344.1026 31976 99
  345.1051 7456 23
  346.1172 6004 18
  372.0981 321676 999
  373.1011 71396 221
  374.103 7700 23
//