ACCESSION: MSBNK-BAFG-CSL23111017744
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fbi-6900000000-9cc7c9aa142a3f8df38d
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  39.0218 0.9 17
  49.0059 0.8 15
  50.014 5.4 106
  51.0218 14.9 293
  52.0169 2.3 45
  53.0015 2.7 53
  61.0058 0.5 9
  62.0138 1.6 31
  63.0217 6.4 126
  64.0286 0.9 17
  65.0374 5.1 100
  68.0114 1.1 21
  68.9958 2.9 57
  69.9913 0.7 13
  74.0137 3.4 66
  75.0213 15.5 305
  76.0168 2.5 49
  76.029 4.6 90
  77.0374 50.7 999
  78.0449 3 59
  87.0216 0.8 15
  88.0161 1.6 31
  88.0289 1.4 27
  89.0372 41.9 825
  90.0321 1.3 25
  90.0439 1.5 29
  91.0398 3.2 63
  91.0517 1.9 37
  92.0234 0.8 15
  92.0481 0.8 15
  93.0318 1.1 21
  99.0206 0.5 9
  100.028 1.9 37
  101.0367 10 197
  102.0327 24.1 474
  103.0397 3.9 76
  103.0508 1.6 31
  104.0243 2.2 43
  104.0478 14.7 289
  105.0322 5.7 112
  105.0558 0.8 15
  113.0367 0.6 11
  114.0318 8.6 169
  115.0399 4 78
  115.0523 0.9 17
  116.048 20.6 405
  117.0322 1.1 21
  117.0544 1.6 31
  118.0266 0.6 11
  118.039 1.2 23
  119.0348 2.1 41
  120.0426 2.9 57
  126.0317 1.1 21
  127.0406 7.3 143
  128.0479 7 137
  129.0428 8.8 173
  130.0278 6 118
  130.0373 15.4 303
  131.0489 0.9 17
  132.0427 1 19
  133.0277 1.3 25
  134.0583 0.9 17
  140.0476 1.4 27
  141.0426 1.2 23
  142.0508 1.3 25
  143.0352 1 19
  143.0558 0.5 9
  144.0428 32.4 638
  145.0264 1.9 37
  146.0213 0.8 15
  151.0522 0.7 13
  153.0428 0.8 15
  154.0394 0.9 17
  154.0503 1.1 21
  155.0596 1.4 27
  156.0427 11.4 224
  163.0534 1.6 31
  164.047 0.5 9
  171.0526 2.2 43
  172.0377 32.6 642
  175.0545 1 19
  176.0612 0.8 15
  177.0549 0.8 15
  181.037 1.9 37
  182.0466 0.7 13
  189.0554 0.8 15
  190.0631 3.7 72
  199.0477 1 19
  200.046 0.6 11
  201.055 1.1 21
  202.064 0.6 11
  203.0704 0.8 15
  205.0748 0.5 9
  215.0581 1 19
  216.0672 2.7 53
  217.0736 0.9 17
  218.0589 0.9 17
  229.0761 0.7 13
  243.0807 1 19
  245.0695 1.4 27
  301.0884 0.6 11
//