MassBank Record: UF402201



 Azoxystrobin; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF402201
RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 55; 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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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: splash10-0zho000000-42aeff031eedaa2415a2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0443 C8H5N2+ 1 129.0447 -3.47 133.0519 C8H7NO+ 1 133.0522 -2.27 134.0599 C8H8NO+ 1 134.06 -1.14 156.0445 C10H6NO+ 1 156.0444 0.89 171.0553 C10H7N2O+ 1 171.0553 0.18 172.039 C10H6NO2+ 1 172.0393 -1.94 183.0551 C11H7N2O+ 1 183.0553 -0.83 188.1033 C7H14N3O3+ 1 188.103 1.6 199.0499 C11H7N2O2+ 1 199.0502 -1.67 200.0345 C11H6NO3+ 1 200.0342 1.32 245.0944 C16H11N3+ 1 245.0947 -1.47 272.0819 C17H10N3O+ 2 272.0818 0.24 273.0895 C17H11N3O+ 1 273.0897 -0.49 300.0774 C18H10N3O2+ 2 300.0768 2.04 328.0719 C19H10N3O3+ 2 328.0717 0.61 344.103 C20H14N3O3+ 2 344.103 0.12 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 129.0443 2647.2 164 133.0519 2236.5 139 134.0599 7328.7 456 156.0445 3937.6 245 171.0553 2158.5 134 172.039 5477.2 341 183.0551 15540.1 967 188.1033 5308.5 330 199.0499 3548.3 220 200.0345 3883.7 241 245.0944 3848.8 239 272.0819 5651.9 351 273.0895 10751.3 669 300.0774 5051.5 314 328.0719 16041.6 999 344.103 13223.2 823 //