MassBank Record: UF402202



 Azoxystrobin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate-methyl CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H17N3O5 CH$EXACT_MASS: 403.1168 CH$SMILES: COC=C(C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1 CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: PUBCHEM CID:86400 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 26469956
AC$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 //