ACCESSION: MSBNK-BAFG-CSL23111017746
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fbi-9400000000-8e3cd8dc3f08c6f223be
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  39.0221 1.7 29
  49.0064 2 35
  50.014 9.1 159
  51.0219 30.2 529
  52.017 2.8 49
  53.0012 3.1 54
  61.006 1.2 21
  62.014 2.7 47
  63.0217 11.5 201
  64.0284 0.9 15
  65.0372 6.8 119
  68.0112 0.7 12
  68.9954 2.5 43
  69.9912 0.6 10
  74.0135 7.2 126
  75.0216 24.1 422
  76.0174 4.8 84
  76.0289 6.2 108
  77.0375 57 999
  78.0316 0.9 15
  78.0449 2.4 42
  87.0209 1.1 19
  88.0164 1.8 31
  88.0293 1.9 33
  89.0373 43.6 764
  90.0327 1.6 28
  90.0445 1.4 24
  91.04 3.6 63
  91.0512 1.2 21
  92.0248 0.6 10
  92.0474 1.1 19
  93.0324 0.8 14
  99.0212 0.9 15
  100.0284 1.7 29
  101.0372 7.5 131
  102.0324 19.7 345
  103.0397 2.8 49
  104.0241 1.5 26
  104.0477 8 140
  105.0321 2.7 47
  105.0422 1.3 22
  113.037 0.7 12
  114.0323 5.5 96
  115.0396 2.5 43
  115.0541 0.6 10
  116.0481 9.7 170
  117.0553 0.8 14
  119.0345 0.9 15
  120.043 1.3 22
  126.0324 0.9 15
  127.0399 4.4 77
  128.0471 2.6 45
  129.0428 3.4 59
  130.0377 11.8 206
  140.0476 1.2 21
  142.05 0.6 10
  144.0427 13.7 240
  145.0271 0.8 14
  151.0534 0.7 12
  153.0443 0.7 12
  154.0359 0.9 15
  156.0428 2.8 49
  163.0522 1.4 24
  164.047 1 17
  172.0379 5.7 99
  176.0591 0.6 10
  177.0552 0.6 10
  181.0382 0.7 12
  188.0478 1.1 19
  189.0552 1.3 22
  190.0632 3.1 54
  200.0474 0.6 10
  201.0567 1 17
  214.0616 0.7 12
  215.0572 0.9 15
  216.0678 1 17
//