ACCESSION: MSBNK-BAFG-CSL23111017417
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ac0-0190000000-9e12b4dfa4cc2410a967
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  42.0334 1.9 27
  82.0273 0.8 11
  109.039 5.7 83
  111.0337 0.7 10
  134.0348 1.3 19
  139.0291 3.8 55
  145.0247 1.8 26
  157.0434 1.4 20
  159.0357 21.2 310
  167.0278 1.5 21
  182.0397 0.9 13
  186.0267 1.5 21
  187.0351 15.9 232
  188.043 6.3 92
  194.0396 0.7 10
  197.0584 0.8 11
  201.0479 0.8 11
  205.0258 7.9 115
  206.0338 68.2 999
  207.0409 10.4 152
  212.0302 12.1 177
  213.0375 2.7 39
  214.0463 1.6 23
  215.0409 1.8 26
  218.0335 2.7 39
  219.0411 5.3 77
  220.0376 0.7 10
  221.0621 1 14
  225.0497 4.7 68
  226.0461 14.5 212
  227.0501 1.3 19
  231.0284 9.1 133
  232.0369 34 498
  233.033 0.8 11
  233.0506 2.8 41
  234.0526 43.9 643
  237.0425 0.7 10
  238.0532 1.7 24
  239.0524 1.4 20
  240.0369 3.8 55
  240.0617 5.1 74
  241.0554 0.8 11
  243.0412 9.6 140
  244.0427 4.4 64
  245.0502 3.8 55
  246.0519 8.4 123
  247.0628 3.4 49
  250.0477 2.1 30
  251.0527 1.8 26
  252.0606 6.6 96
  253.0576 3.7 54
  254.0636 1.2 17
  256.0355 1.5 21
  257.0438 1.1 16
  258.0527 5.7 83
  259.0513 3.2 46
  260.0322 2.3 33
  260.0672 1.9 27
  264.0599 1.2 17
  265.0624 1.9 27
  266.0603 0.8 11
  266.0767 2.1 30
  267.0722 3.9 57
  268.0553 0.9 13
  269.055 1.1 16
  270.0521 15.7 229
  271.0611 47.2 691
  272.0559 4.2 61
  273.0633 4.7 68
  274.0743 0.9 13
  277.0606 1 14
  278.0642 0.9 13
  279.0607 9.7 142
  280.0677 1.5 21
  281.0505 1.2 17
  282.0453 1.4 20
  283.0479 2.4 35
  284.0681 3.8 55
  285.0654 6.3 92
  286.0716 2.6 38
  287.0754 0.8 11
  292.0663 0.9 13
  293.0755 1.4 20
  294.0838 2.5 36
  295.0623 1.4 20
  296.0538 1 14
  297.0627 1.3 19
  298.0597 2.1 30
  299.0628 1.5 21
  299.0773 3.2 46
  301.0575 1.8 26
  312.0727 1.9 27
  314.0898 4.3 62
  315.0747 1 14
  322.0817 3.2 46
  324.0763 0.8 11
  325.0813 1.2 17
  326.0535 0.7 10
  327.0597 0.9 13
  340.0692 1.1 16
  341.0761 1.8 26
  342.0849 8.3 121
//