ACCESSION: MSBNK-UFZ-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-00al-0946000000-42aeff031eedaa2415a2
PK$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
//