ACCESSION: MSBNK-BAFG-CSL23111018266
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 120 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$NAME: Fluoxastrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₁H₁₆ClFN₄O₅
CH$EXACT_MASS: 458.0793
CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4
CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3
CH$LINK: CAS 361377-29-9
CH$LINK: INCHIKEY UFEODZBUAFNAEU-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 13.269 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$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$SPLASH: splash10-004i-9600000000-1dc3344ab4422904dfa4
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  37.0063 0.8 12
  38.0148 0.9 14
  39.0226 2.8 44
  43.0171 2.3 36
  50.015 6.4 101
  51.0228 13.6 215
  52.018 1 15
  57.013 1.1 17
  59.9976 0.6 9
  61.0065 1.9 30
  62.0145 3.5 55
  63.0225 12.9 204
  64.0185 1.9 30
  64.0299 3.9 61
  65.0377 3.7 58
  69.009 0.6 9
  69.9923 1.4 22
  70.0084 0.9 14
  72.9829 1.5 23
  73.005 2.9 45
  74.0143 25.7 407
  75.0222 63 999
  76.0189 7.5 118
  76.0295 11.4 180
  77.0385 10.7 169
  78.0327 2.2 34
  81.0127 2.4 38
  82.0085 1 15
  84.9825 4.1 65
  86.0133 0.8 12
  87.0089 1.9 30
  87.0212 0.8 12
  88.0162 1.3 20
  88.0289 1.2 19
  89.0245 1.1 17
  89.0383 1.3 20
  90.0325 6.3 99
  90.9738 0.7 11
  91.0404 3.6 57
  92.0239 3.4 53
  92.0501 0.7 11
  93.0325 0.8 12
  94.021 2.7 42
  95.028 7.2 114
  98.0142 0.8 12
  99.0056 2.3 36
  99.0209 1.1 17
  100.0168 5 79
  101.0251 1.2 19
  102.0328 20.8 329
  103.0398 1.3 20
  104.0447 1.4 22
  105.0112 2.1 33
  105.0306 0.9 14
  106.021 4.1 65
  107.0281 6.6 104
  108.0242 0.8 12
  109.0322 0.8 12
  110.9987 13.2 209
  113.0248 1.6 25
  114.0326 4.4 69
  115.04 1.2 19
  116.0347 1.3 20
  118.0202 0.6 9
  119.0311 0.8 12
  120.0408 1.2 19
  121.0313 2.4 38
  122.0395 1.8 28
  123.0008 0.8 12
  123.0206 1.4 22
  123.0342 1.5 23
  126.0399 0.7 11
  127.0291 1.4 22
  129.0456 1.9 30
  130.0381 9.8 155
  131.0175 0.7 11
  132.0233 9.2 145
  133.0314 6.7 106
  134.0395 1 15
  137.0251 1.3 20
  139.0044 3.1 49
  139.0283 0.7 11
  139.0492 0.7 11
  140.0377 1.7 26
  140.988 2 31
  143.0262 0.7 11
  144.0354 1 15
  145.0335 1.1 17
  146.0284 0.7 11
  147.0319 1.4 22
  148.0252 1.4 22
  149.0364 2.5 39
  150.0406 3.1 49
  151.0413 1.5 23
  151.0553 1.1 17
  155.0329 0.8 12
  159.0351 1.3 20
  160.0409 0.6 9
  161.0265 1.6 25
  163.0547 1 15
  164.0467 1.1 17
  167.9989 0.7 11
  168.0326 1.5 23
  169.0425 3.5 55
  170.0477 2.1 33
  174.0327 1.1 17
  175.0398 2.4 38
  176.048 2.3 36
  177.0426 0.6 9
  177.0529 1.4 22
  182.038 0.6 9
  188.0384 2.2 34
  195.0464 1.6 25
  196.0521 1.3 20
  202.0475 1.6 25
  203.0641 1.4 22
  204.051 1.1 17
  221.0494 1.6 25
  222.0568 0.9 14
  250.0515 1.9 30
//