ACCESSION: MSBNK-BAFG-CSL23111017745
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fmi-3900000000-7f5d6d3c9365fc31fb80
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  49.0061 0.7 10
  50.0134 2.2 31
  51.0216 8.7 126
  52.0166 1.2 17
  53.0008 2.1 30
  62.014 0.8 11
  63.0212 3.8 55
  65.0369 3.1 44
  68.9956 2.1 30
  74.0137 1.9 27
  75.0212 10.9 158
  76.0167 2.3 33
  76.0284 3 43
  77.0369 36.5 529
  78.0445 2.8 40
  88.0282 1 14
  89.037 34.2 495
  90.0317 1.6 23
  90.0443 1.8 26
  91.0398 3.1 44
  91.0519 1.7 24
  92.0469 0.8 11
  93.0311 1.4 20
  100.0289 0.8 11
  101.0364 10.2 147
  102.032 22.6 327
  103.0395 4.9 71
  104.024 3.8 55
  104.0477 16.3 236
  105.0308 5.1 73
  105.0542 1.4 20
  114.0322 8.6 124
  115.0393 4.9 71
  116.0474 22.1 320
  117.0304 1.4 20
  117.0555 2.1 30
  118.0393 1.4 20
  119.0347 2.5 36
  120.0422 2.9 42
  126.0308 0.7 10
  127.0393 8 115
  128.0474 10.6 153
  129.0423 10.1 146
  130.0344 23.9 346
  132.0414 1.4 20
  133.0255 2.1 30
  133.0504 0.8 11
  134.0338 0.8 11
  134.0578 2.1 30
  140.0468 1.3 18
  142.05 1.2 17
  143.0343 1.8 26
  143.0565 1.2 17
  144.0423 34.4 498
  145.0259 2.1 30
  145.0489 1 14
  146.0208 1.2 17
  153.0425 1 14
  154.0275 1 14
  154.0501 1.8 26
  155.0341 0.7 10
  155.059 1.6 23
  156.0425 28.3 410
  157.0501 0.9 13
  169.0376 1.2 17
  170.0455 1.6 23
  171.0529 4.1 59
  172.0374 68.9 999
  181.0364 2.1 30
  182.0449 1.3 18
  190.0623 4.8 69
  191.0722 0.8 11
  199.0492 0.9 13
  200.0321 1.6 23
  202.0603 0.7 10
  203.0719 1 14
  204.0776 1 14
  205.0744 1.8 26
  215.0594 0.8 11
  216.0673 1.7 24
  217.0731 1.5 21
  229.0726 1.5 21
  233.0679 1 14
  243.0756 1.3 18
  244.0841 1.1 15
  245.0691 2.5 36
  272.0818 1.4 20
  273.0613 0.7 10
  300.074 0.8 11
  328.0685 0.8 11
//