ACCESSION: MSBNK-BAFG-CSL23111017742
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05i0-0922000000-d663d8d98e9b8fd4c976
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  68.9954 1.7 10
  77.0367 4.4 28
  89.0369 7.1 45
  91.0518 1.8 11
  101.0363 3.5 22
  102.0321 9.7 61
  103.0402 3.3 21
  104.0478 7.6 48
  105.0317 2.2 14
  105.0554 3.5 22
  114.0318 5.9 37
  115.0396 2.9 18
  116.0477 9.9 63
  117.0315 3.2 20
  117.0547 2.2 14
  118.0389 2.2 14
  119.035 2.3 14
  120.0418 5.7 36
  127.0391 5.5 35
  128.0475 5.9 37
  129.0427 19.5 124
  130.0376 17 108
  132.0422 3.1 19
  133.0267 2.1 13
  133.0503 15 95
  134.0353 1.8 11
  134.0582 14.5 92
  141.0426 7.6 48
  142.0499 1.6 10
  143.0346 4 25
  143.0577 8.2 52
  144.0426 11.7 74
  145.0267 3.8 24
  145.0504 13.7 87
  146.0215 5.6 35
  154.0505 2.7 17
  155.0353 3.1 19
  155.0585 6.4 40
  156.0429 114.2 728
  157.0264 2.5 15
  162.0286 1.9 12
  169.0387 6.3 40
  170.0454 6.8 43
  171.0286 1.6 10
  171.0536 17.9 114
  172.0379 156.6 999
  173.0448 3.2 20
  177.0531 2.3 14
  181.0367 2 12
  182.0458 8 51
  183.0536 51 325
  184.0372 2.3 14
  190.0635 1.7 10
  199.0488 23.1 147
  200.0326 32.9 209
  201.0405 9.7 61
  204.0788 1.7 10
  205.0713 1.8 11
  210.0408 16 102
  211.0481 6.7 42
  217.0737 1.7 10
  218.0836 2.6 16
  219.0677 1.8 11
  229.0744 2.2 14
  232.0737 2.9 18
  233.0706 3.3 21
  244.0851 6.3 40
  245.069 7.2 45
  246.0767 3.4 21
  258.0769 2.4 15
  259.0846 2.1 13
  261.0777 2 12
  271.0855 1.8 11
  272.081 31.4 200
  273.0649 11.8 75
  273.0872 8.2 52
  274.0721 4.6 29
  275.08 3.4 21
  287.0787 2.2 14
  300.0755 33.2 211
  301.0833 16 102
  328.0711 81.5 519
  329.0786 29 185
//