ACCESSION: MSBNK-BAFG-CSL23111017741
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00di-1900000000-0edf69799681f188a9d5
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  51.0212 3.7 28
  63.0209 2.3 17
  65.0369 2.5 19
  68.9952 2.4 18
  75.0211 6.1 47
  76.0291 2 15
  77.037 21.2 165
  78.045 1.6 12
  89.0369 22.6 176
  90.0441 1.6 12
  91.0396 2.1 16
  91.052 2.1 16
  101.0364 8.6 67
  102.0321 19.4 151
  103.0396 4.4 34
  103.0517 1.3 10
  104.0239 1.4 10
  104.0472 15.6 122
  105.0317 4.5 35
  105.0544 2.4 18
  114.0319 8.9 69
  115.0398 4.1 32
  116.0471 22.3 174
  117.031 1.7 13
  117.0551 2.3 17
  118.0393 2.1 16
  119.0342 3.2 25
  120.0426 3.8 29
  127.0391 8.4 65
  128.0472 10.7 83
  129.0425 14.8 115
  130.0346 25.3 197
  131.035 1.3 10
  132.0417 2.4 18
  133.0258 2.6 20
  133.0505 3 23
  134.0348 1.7 13
  134.058 3.7 28
  140.0466 1.5 11
  141.042 2.1 16
  142.049 1.8 14
  143.0337 2.3 17
  143.0569 2.2 17
  144.0424 30.4 237
  145.0259 1.8 14
  145.0496 3.3 25
  146.0209 2.6 20
  153.0434 1.6 12
  154.0504 1.6 12
  155.0348 2.4 18
  155.0575 2.8 21
  156.0423 56 438
  170.0445 3.9 30
  171.0529 8.9 69
  172.0375 127.7 999
  181.0375 2.9 22
  182.0452 4.1 32
  183.0524 3.7 28
  190.0623 3.8 29
  199.0471 2.9 22
  200.0316 6.3 49
  205.0732 1.8 14
  210.0405 1.3 10
  216.0668 1.5 11
  217.0745 1.7 13
  218.0813 1.5 11
  219.0651 1.4 10
  229.0743 1.5 11
  232.0678 1.4 10
  233.0688 1.4 10
  244.0853 3.4 26
  245.0687 6.5 50
  272.0783 5.6 43
  273.0646 2.2 17
  300.074 2.9 22
  328.0687 2.8 21
//