ACCESSION: MSBNK-BAFG-CSL23111017740
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05fr-0910000000-94cf1c8e0ba941cc846f
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  68.9956 2 10
  75.0218 2.5 13
  77.0371 8.2 43
  89.0367 14.6 78
  91.0523 2 10
  101.0367 6.4 34
  102.0322 17.5 93
  103.0399 3.6 19
  104.0477 14.4 77
  105.0315 3.5 18
  105.0542 4.5 24
  114.0315 6.9 37
  115.0392 3.9 20
  116.0474 16.1 86
  117.0321 4.2 22
  117.055 2.8 15
  118.0386 2.8 15
  119.0343 3.6 19
  120.0428 4.7 25
  127.0397 7.8 41
  128.0473 9.7 52
  129.0422 20.8 111
  130.0363 25.1 134
  131.053 2.7 14
  132.042 3.5 18
  133.0269 3.4 18
  133.0498 11.9 63
  134.0578 10.9 58
  140.047 2.3 12
  141.0429 6 32
  143.0347 4.2 22
  143.0578 4.9 26
  144.0423 23.5 126
  145.0263 2.5 13
  145.05 9 48
  146.0213 4.8 25
  154.0495 2.6 13
  155.0347 2.5 13
  155.058 6.6 35
  156.0429 112.1 601
  169.0375 3.5 18
  170.0449 5.6 30
  171.0531 17.1 91
  172.0379 186.3 999
  181.0371 3.8 20
  182.0451 7.7 41
  183.0535 15.2 81
  184.0374 1.9 10
  190.0629 2.3 12
  199.0484 14.9 79
  200.0321 22.5 120
  205.0731 2.7 14
  210.0392 7.3 39
  211.0485 2.3 12
  217.0745 3 16
  218.0819 2.9 15
  229.0737 2.9 15
  232.0761 2.8 15
  233.0704 4.3 23
  244.0848 4.9 26
  245.0691 9.4 50
  272.08 16.5 88
  273.0641 6.2 33
  274.0721 2.7 14
  275.0796 2.6 13
  300.0754 17.5 93
  301.0825 3.1 16
  328.0704 30.9 165
  329.0786 3.1 16
//