ACCESSION: MSBNK-Athens_Univ-AU203109
RECORD_TITLE: Azoxystrobin acid; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 1.529 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$FOCUSED_ION: BASE_PEAK 453.279
MS$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$SPLASH: splash10-006x-0009000000-f501131dfc848cc1f676
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.045 C8H5N2+ 2 129.0447 1.79
  133.087 C6H13O3+ 3 133.0859 8.03
  134.0609 C8H8NO+ 1 134.06 6.29
  143.0609 C9H7N2+ 2 143.0604 3.79
  145.0289 C9H5O2+ 2 145.0284 3.08
  156.0448 C10H6NO+ 2 156.0444 2.9
  162.0553 C9H8NO2+ 2 162.055 2
  169.0408 C10H5N2O+ 2 169.0396 6.8
  171.056 C10H7N2O+ 2 171.0553 3.95
  172.0398 C10H6NO2+ 2 172.0393 2.62
  177.055 C10H9O3+ 3 177.0546 2.31
  183.0563 C11H7N2O+ 2 183.0553 5.5
  187.0509 C10H7N2O2+ 3 187.0502 3.91
  201.0427 C11H7NO3+ 3 201.042 3.13
  201.0664 C11H9N2O2+ 3 201.0659 2.81
  202.0493 C11H8NO3+ 3 202.0499 -2.67
  210.0428 C12H6N2O2+ 3 210.0424 2.09
  210.0671 C14H10O2+ 3 210.0675 -2.28
  216.0664 C12H10NO3+ 3 216.0655 4.21
  217.0706 C11[13]CH10NO3+ 1 217.0694 5.3
  273.0907 C19H13O2+ 3 273.091 -1.26
  287.0835 C18H11N2O2+ 3 287.0815 6.97
  288.0668 C18H10NO3+ 3 288.0655 4.32
  288.0854 C17[13]CH11N2O2+ 1 288.0854 -0.01
  288.1171 C20H16O2+ 3 288.1145 9.1
  289.0982 C18H13N2O2+ 2 289.0972 3.63
  301.0871 C20H13O3+ 4 301.0859 4.07
  302.0899 C19[13]CH13O3+ 1 302.0898 0.09
  303.0775 C18H11N2O3+ 3 303.0764 3.44
  312.079 C21H12O3+ 4 312.0781 2.99
  314.094 C21H14O3+ 3 314.0937 0.96
  315.1018 C21H15O3+ 3 315.1016 0.82
  316.1097 C21H16O3+ 3 316.1094 0.95
  317.0962 C19H13N2O3+ 2 317.0921 13.12
  317.1119 C20[13]CH16O3+ 1 317.1133 -4.35
  328.0736 C21H12O4+ 2 328.073 1.69
  329.0819 C21H13O4+ 2 329.0808 3.26
  330.0846 C19H12N3O3+ 2 330.0873 -8.22
  331.0869 C18[13]CH12N3O3+ 1 331.0912 -13.17
  340.0739 C20H10N3O3+ 1 340.0717 6.45
  344.106 C20H14N3O3+ 1 344.103 8.73
  345.1087 C20H15N3O3+ 1 345.1108 -5.97
  346.1141 C19[13]CH15N3O3+ 1 346.1147 -1.67
  372.1011 C21H14N3O4+ 1 372.0979 8.56
  373.1035 C21H15N3O4+ 1 373.1057 -5.87
  374.106 C20[13]CH15N3O4+ 1 374.1096 -9.76
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  129.045 1952 5
  133.087 1940 5
  134.0609 9816 27
  143.0609 6208 17
  145.0289 3700 10
  156.0448 2388 6
  162.0553 3112 8
  169.0408 2864 8
  171.056 4456 12
  172.0398 11580 32
  177.055 4404 12
  183.0563 5116 14
  187.0509 3092 8
  201.0427 4300 12
  201.0664 11412 31
  202.0493 2324 6
  210.0428 3768 10
  210.0671 9580 26
  216.0664 17512 48
  217.0706 2216 6
  273.0907 2252 6
  287.0835 6300 17
  288.0668 1792 5
  288.0854 1920 5
  288.1171 3192 8
  289.0982 3812 10
  301.0871 12048 33
  302.0899 3356 9
  303.0775 5576 15
  312.079 2332 6
  314.094 4632 12
  315.1018 5636 15
  316.1097 24332 68
  317.0962 4496 12
  317.1119 5884 16
  328.0736 4052 11
  329.0819 166696 466
  330.0846 33200 92
  331.0869 4056 11
  340.0739 2744 7
  344.106 357084 999
  345.1087 75384 210
  346.1141 11936 33
  372.1011 200228 560
  373.1035 41612 116
  374.106 4592 12
//