ACCESSION: MSBNK-BAFG-CSL23111017739
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-9100000000-8e42d8c76fee29737bb8
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  37.0056 0.6 15
  38.014 0.5 13
  39.0217 3 79
  49.006 2.9 77
  50.0138 13.7 363
  51.0218 37.6 999
  52.0169 2.7 71
  52.0291 0.6 15
  53.0009 3 79
  61.0059 1.9 50
  62.0136 3.7 98
  63.0215 13.3 353
  64.0156 0.5 13
  64.0292 0.8 21
  65.037 4 106
  68.9951 1.4 37
  73.0052 0.7 18
  74.0135 10.4 276
  75.0102 1.3 34
  75.0212 20.1 534
  76.0169 5.5 146
  76.0281 5.4 143
  77.0371 25.4 674
  78.0308 0.5 13
  78.0449 1.3 34
  86.0132 0.5 13
  87.0213 1.1 29
  88.0157 1.6 42
  88.0282 1.3 34
  89.037 21 557
  90.0317 1.1 29
  91.04 1.5 39
  91.0518 1 26
  98.0131 0.6 15
  99.0095 0.6 15
  99.0207 0.7 18
  100.016 0.9 23
  100.0291 0.6 15
  101.0362 2.2 58
  102.0318 5.8 154
  102.0433 1.4 37
  103.0396 1.2 31
  104.0239 0.6 15
  104.0475 2.8 74
  105.0308 0.8 21
  105.0425 1.1 29
  113.0364 0.5 13
  114.031 2.5 66
  115.0388 0.5 13
  115.0516 0.4 10
  116.0479 1.7 45
  127.0395 1.3 34
  128.0479 0.6 15
  129.0425 0.9 23
  130.0368 3.1 82
  140.0444 0.5 13
  144.0427 2.8 74
  150.0446 0.6 15
  151.0516 0.6 15
  162.045 0.4 10
  163.0504 0.8 21
  164.0485 0.6 15
  172.0363 0.8 21
  188.0466 1.4 37
  189.0558 0.6 15
  190.0612 0.5 13
  202.0626 0.5 13
  215.0585 1.1 29
//