ACCESSION: MSBNK-BAFG-CSL23111017749
RECORD_TITLE: Azoxystrobin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ufr-9100000000-f8e06da2453efff7c68f
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  37.0062 1.1 29
  38.0145 0.6 16
  39.0221 2.6 69
  49.0062 4 107
  50.014 17.4 467
  51.0219 37.2 999
  52.017 2 53
  52.0291 0.6 16
  53.0008 2 53
  61.0054 2.4 64
  62.0136 5.7 153
  63.0217 15 402
  64.0167 0.8 21
  64.0288 1 26
  65.0374 3.3 88
  68.9949 0.8 21
  73.0052 1.2 32
  74.0135 12.8 343
  75.0093 1.2 32
  75.0212 17.5 469
  76.0169 6.1 163
  76.0284 4.1 110
  77.037 16.7 448
  78.0319 0.7 18
  78.0448 1.2 32
  86.0134 1 26
  87.021 1.1 29
  88.0158 1.3 34
  88.0293 0.7 18
  89.0369 14 375
  90.0324 0.6 16
  90.043 0.4 10
  91.0397 1.1 29
  98.0131 0.5 13
  99.0094 0.7 18
  99.0205 0.7 18
  100.0156 0.8 21
  100.0291 0.6 16
  101.0361 0.9 24
  102.032 3.7 99
  102.0441 0.8 21
  103.0412 0.5 13
  104.0468 1 26
  105.0424 0.7 18
  113.0363 0.7 18
  114.0316 2 53
  115.0381 0.4 10
  116.0478 1 26
  126.0352 0.5 13
  127.0401 0.4 10
  128.0478 0.7 18
  129.0423 0.5 13
  130.0376 1 26
  144.0411 0.9 24
  150.0451 0.4 10
  163.05 0.9 24
  164.0467 0.7 18
  187.0524 0.5 13
  188.0471 0.9 24
  190.0643 0.5 13
  214.052 0.7 18
  215.0593 0.6 16
//