MassBank Record: EA008903



 Azoxystrobin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008903
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 89

CH$NAME: Azoxystrobin CH$NAME: methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyacrylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H17N3O5 CH$EXACT_MASS: 403.1163 CH$SMILES: N#Cc1ccccc1Oc1ncnc(Oc2ccccc2\C(C(=O)OC)=C/OC)c1 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$LINK: PUBCHEM CID:3034285 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-GHRIWEEISA-N CH$LINK: CHEMSPIDER 2298772
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 404.1245 MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-0009000000-8a2f4439457c5f73030e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.06 C8H8NO+ 1 134.06 -0.45 172.0391 C10H6NO2+ 1 172.0393 -1.37 201.066 C11H9N2O2+ 1 201.0659 0.68 287.0801 C18H11N2O2+ 2 287.0815 -4.93 289.0965 C18H13N2O2+ 1 289.0972 -2.3 316.1073 C19H14N3O2+ 1 316.1081 -2.38 317.0906 C19H13N2O3+ 1 317.0921 -4.76 329.0798 C19H11N3O3+ 2 329.0795 0.9 344.1028 C20H14N3O3+ 2 344.103 -0.37 372.0977 C21H14N3O4+ 1 372.0979 -0.52 404.123 C22H18N3O5+ 1 404.1241 -2.64 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 134.06 8821.1 3 172.0391 28827.9 10 201.066 15959.5 5 287.0801 7835.6 2 289.0965 6020 2 316.1073 75022.9 26 317.0906 12874.9 4 329.0798 48885.7 17 344.1028 810729.9 290 372.0977 2787391.5 999 404.123 5471.8 1 //