ACCESSION: MSBNK-BAFG-CSL23111017747
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Azoxystrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₂H₁₇N₃O₅
CH$EXACT_MASS: 403.1168
CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC
CH$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
CH$LINK: CAS 131860-33-8
CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.114 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-0749000000-2b02ed2a9681d59cdda5
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  89.0368 4.2 17
  102.0323 3.9 16
  104.0475 3.1 12
  114.032 3.3 13
  116.0475 3.8 15
  120.0428 4.5 18
  129.0427 12.4 51
  130.0381 9.4 38
  133.0506 12.1 50
  134.0584 21.5 89
  141.0432 6.4 26
  143.0355 2.9 12
  143.0586 10.5 43
  144.0424 4.6 19
  145.0269 4.7 19
  145.0502 12.2 50
  155.0343 2.4 9
  155.0586 4.2 17
  156.043 56.5 234
  157.0265 3.4 14
  169.0381 10.4 43
  170.0461 5 20
  171.0303 3.3 13
  171.0538 13.1 54
  172.0381 75.6 313
  173.0457 5 20
  177.0522 4.4 18
  182.0462 6.3 26
  182.0696 3.5 14
  183.0541 75.6 313
  184.0366 2.5 10
  199.0486 19 78
  200.0328 27.9 115
  201.0411 27.1 112
  201.0634 4.1 16
  210.0414 30.7 127
  211.0485 6.2 25
  216.0646 9.6 39
  244.0862 5.4 22
  245.0687 4.2 17
  246.0773 2.8 11
  258.0785 3.2 13
  259.0862 4.3 17
  261.0763 2.9 12
  271.0831 2.5 10
  272.0802 32.4 134
  273.0688 20.7 85
  273.0869 19.6 81
  274.0738 6.6 27
  275.0812 5.9 24
  287.0813 4.4 18
  300.0755 33.2 137
  301.0841 48.1 199
  328.0714 125.1 518
  329.0799 241.2 999
  344.1022 22 91
//