ACCESSION: MSBNK-BAFG-CSL23111017418
RECORD_TITLE: Fluxapyroxad; 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$NAME: Fluxapyroxad
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₁₂F₅N₃O
CH$EXACT_MASS: 381.0901
CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F
CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27)
CH$LINK: CAS 907204-31-3
CH$LINK: INCHIKEY SXSGXWCSHSVPGB-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 12.239 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 382.0973
MS$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$SPLASH: splash10-0a4r-0690000000-0a41a316158c3f61af48
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  42.0332 1.1 25
  51.003 0.4 9
  57.0126 1.1 25
  75.0224 0.4 9
  81.0115 0.5 11
  83.0277 0.5 11
  88.012 0.6 14
  98.0125 0.8 18
  109.0392 0.7 16
  111.0221 0.8 18
  114.0318 0.4 9
  117.0126 1.2 28
  122.0137 1 23
  125.0185 0.8 18
  131.0278 0.6 14
  134.0143 0.6 14
  135.0212 1.6 37
  136.0194 0.5 11
  138.0274 0.5 11
  139.0286 0.8 18
  141.013 2.5 58
  142.02 0.5 11
  146.0138 2.9 68
  147.0213 3.6 84
  151.0351 0.7 16
  155.0284 1.7 39
  156.0348 2.7 63
  157.0436 3.2 75
  159.0017 0.5 11
  160.0099 0.7 16
  161.0198 0.8 18
  162.0271 1.7 39
  165.0127 0.9 21
  166.0141 0.8 18
  167.0275 4.9 115
  168.0359 4.2 98
  169.0252 1.1 25
  169.0433 0.5 11
  171.0082 1.1 25
  172.017 2.2 51
  174.0333 0.7 16
  175.0357 1.8 42
  176.0298 1.1 25
  179.0273 0.8 18
  180.0176 3 70
  181.0292 0.9 21
  181.0438 0.7 16
  182.0382 2.9 68
  185.0191 5.7 133
  186.0268 31.1 731
  187.0348 7.1 166
  188.0423 5.6 131
  191.0271 1.7 39
  192.0233 2.9 68
  193.0279 2.7 63
  193.0437 0.5 11
  194.0426 1.1 25
  195.0461 1 23
  198.027 1.3 30
  199.0341 5.3 124
  200.0309 1.1 25
  200.0445 0.9 21
  201.0521 1 23
  204.0174 7.9 185
  205.0259 8.3 195
  206.0334 42.5 999
  207.0386 1 23
  210.0272 0.4 9
  211.0223 6.2 145
  212.0313 3 70
  213.0378 3.9 91
  214.0457 0.7 16
  215.0131 0.8 18
  216.0172 0.5 11
  217.025 5.6 131
  218.0348 3.1 72
  219.042 4 94
  220.0365 0.6 14
  222.0491 0.5 11
  223.0347 4.3 101
  224.0305 3.7 86
  225.0495 5.6 131
  226.0463 4.4 103
  227.0508 0.5 11
  230.0346 2.1 49
  231.0284 8.8 206
  232.0499 1.6 37
  233.0326 1 23
  233.0493 0.9 21
  234.0505 0.6 14
  235.0212 0.5 11
  236.0377 0.6 14
  237.037 1 23
  238.0528 1.5 35
  239.0535 1.3 30
  240.0598 0.7 16
  241.0277 0.8 18
  242.0342 1.9 44
  243.0408 10.2 239
  244.0362 5.1 119
  245.0462 2.2 51
  249.0404 1.4 32
  250.0444 3.2 75
  251.0422 2.5 58
  252.0495 1.4 32
  255.0297 0.6 14
  256.0434 1.3 30
  257.043 0.9 21
  258.0533 1 23
  263.048 0.9 21
  264.0604 1.1 25
  265.0552 0.5 11
  268.0358 1.5 35
  270.0393 0.9 21
  270.052 0.5 11
  271.0498 0.7 16
  272.0516 0.7 16
  282.043 0.6 14
//