ACCESSION: MSBNK-BAFG-CSL23111017424
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05ai-0192000000-8397d1e8760b43584f1f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  42.0336 1.2 15
  109.0386 8 101
  129.0439 1.3 16
  134.0337 2.2 27
  139.03 2.2 27
  145.0243 1.2 15
  159.0358 24.3 306
  187.0348 8.6 108
  188.0417 3.7 46
  205.0257 3.4 42
  206.0333 36.6 462
  207.0411 13.4 169
  212.03 6.1 77
  213.0384 1 12
  214.0459 1.4 17
  219.0414 3.4 42
  225.048 1.6 20
  226.0457 9.5 119
  231.029 4.2 53
  232.0371 43.6 550
  233.052 1.5 18
  234.0529 65.8 831
  238.0574 1.7 21
  239.0613 0.9 11
  240.0356 2.6 32
  240.0612 2.5 31
  243.0405 3.4 42
  244.0439 2 25
  245.0442 0.9 11
  245.0581 0.8 10
  246.0527 9.6 121
  247.0637 2.9 36
  250.047 1.2 15
  251.0548 0.9 11
  252.0607 3.8 47
  253.0571 4.8 60
  254.0658 1 12
  256.0453 1 12
  258.0532 5.7 71
  259.0518 3.6 45
  260.0312 5.4 68
  260.0682 1.8 22
  265.0553 0.8 10
  265.065 1.7 21
  266.0772 3.5 44
  267.0729 6.3 79
  268.0558 1.2 15
  270.0529 8.5 107
  271.0608 79.1 999
  272.0563 3.9 49
  273.0637 8.6 108
  274.0755 2 25
  277.059 1 12
  279.0604 10.9 137
  280.0685 1.4 17
  281.0502 1.1 13
  282.0436 0.8 10
  283.0459 2 25
  284.068 3.7 46
  285.0618 5.9 74
  286.0778 3.9 49
  287.0786 2.7 34
  293.0745 2 25
  294.0842 5.5 69
  295.0669 1.4 17
  296.0548 1.3 16
  297.0619 2 25
  298.0581 3.1 39
  299.0768 5.3 66
  300.0883 2.2 27
  301.0588 4.4 55
  312.0722 1.1 13
  314.09 26.7 337
  315.0725 2.8 35
  322.0801 5.2 65
  324.0743 1.5 18
  325.0831 1.5 18
  326.0538 1.2 15
  327.0631 2.3 29
  340.0693 1.7 21
  341.0771 1.2 15
  342.0854 48.2 608
//