ACCESSION: MSBNK-BAFG-CSL23111017413
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a4i-0290000000-bb07a430dfd5b0b80c78
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  42.0337 1.4 19
  57.0128 0.7 9
  82.0281 0.8 11
  109.0388 2 28
  139.0288 2.1 29
  141.0134 1.3 18
  147.0221 1.5 21
  157.0438 2.3 32
  159.0353 3.5 49
  167.0284 3.9 54
  168.036 1.9 26
  169.0246 1 14
  172.018 0.9 12
  180.0168 1 14
  181.0272 0.8 11
  182.0395 2.3 32
  185.0186 4.1 57
  186.0268 11.1 156
  187.035 11.3 158
  188.0425 6.2 87
  192.0229 2.5 35
  193.0259 1.1 15
  195.0472 1.5 21
  199.0346 2.3 32
  200.0454 0.7 9
  201.0499 0.9 12
  204.0177 3.5 49
  205.025 8.1 113
  206.0339 71 999
  207.0414 2.6 36
  208.0549 1 14
  211.0222 2.6 36
  212.0302 7.4 104
  213.0388 5.2 73
  214.0452 1.2 16
  215.0415 1.9 26
  217.0262 1.9 26
  218.0342 4.5 63
  219.0398 5 70
  220.0368 0.8 11
  220.0548 1.1 15
  223.0341 1 14
  224.0335 2.5 35
  225.0498 7.8 109
  226.046 10 140
  230.0308 1.3 18
  231.0287 12.9 181
  232.0375 3.1 43
  232.0541 1.4 19
  233.031 1.2 16
  233.0475 1 14
  234.052 5.9 83
  236.0299 0.9 12
  237.037 1.8 25
  238.0524 2.6 36
  239.0513 1.6 22
  240.0367 2.5 35
  240.0613 1.7 23
  242.0362 1 14
  243.041 16.4 230
  244.037 7.4 104
  245.0472 2.4 33
  246.0516 1.2 16
  250.0462 3.8 53
  251.0461 2.1 29
  252.0595 3.6 50
  256.0453 1.1 15
  257.044 1.5 21
  258.0519 2.3 32
  259.0553 1 14
  262.0322 0.9 12
  264.0609 2 28
  265.0572 1.3 18
  268.0353 0.7 9
  269.0437 1 14
  270.0517 6.8 95
  271.0585 2.9 40
  272.0557 1.6 22
  276.0557 0.8 11
  278.0524 0.7 9
  279.061 1.2 16
  282.0511 1.1 15
  283.047 1.1 15
  284.0673 0.8 11
  285.0624 1.6 22
  292.0614 0.8 11
  297.0526 0.8 11
  298.0619 1.6 22
//