ACCESSION: MSBNK-UFZ-UF402202
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4022

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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.061 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 254.1429
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-0921000000-e4afcd5730c85d3766d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0446 C8H5N2+ 1 129.0447 -0.87
  133.052 C8H7NO+ 1 133.0522 -1.46
  134.06 C8H8NO+ 1 134.06 0
  156.0443 C10H6NO+ 1 156.0444 -0.68
  171.0551 C10H7N2O+ 1 171.0553 -0.98
  172.0392 C10H6NO2+ 1 172.0393 -0.88
  183.055 C11H7N2O+ 1 183.0553 -1.5
  199.0503 C11H7N2O2+ 1 199.0502 0.4
  200.0339 C11H6NO3+ 1 200.0342 -1.73
  245.0944 C16H11N3+ 1 245.0947 -1.41
  272.0818 C17H10N3O+ 1 272.0818 -0.32
  273.091 C17H11N3O+ 2 273.0897 4.76
  300.0766 C18H10N3O2+ 1 300.0768 -0.61
  328.0713 C19H10N3O3+ 1 328.0717 -1.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  129.0446 13879.2 189
  133.052 8116.2 110
  134.06 8281.1 112
  156.0443 42628.8 580
  171.0551 13282.4 181
  172.0392 73309.8 999
  183.055 12458 169
  199.0503 9999.8 136
  200.0339 17486.1 238
  245.0944 7318.4 99
  272.0818 19922.6 271
  273.091 5296.2 72
  300.0766 10237 139
  328.0713 13340.5 181
//