ACCESSION: MSBNK-BAFG-CSL23111017420
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a59-0190000000-cfb7bddc22c77ef07762
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  42.033 1.3 17
  57.0128 0.8 10
  83.0276 1 13
  109.0382 3.2 42
  139.0288 3.1 41
  145.0247 2 26
  157.0419 1.4 18
  159.0355 7.9 106
  167.0287 2.7 36
  169.025 0.8 10
  181.024 1.1 14
  182.0385 2.3 30
  185.0173 4.4 59
  186.0268 5.5 73
  187.0347 13.4 179
  188.0423 7.2 96
  192.0235 2 26
  194.0373 0.9 12
  195.0464 1.1 14
  204.0176 0.9 12
  205.0249 10.4 139
  206.0336 74.4 999
  207.0411 4.3 57
  208.0519 1.1 14
  211.0268 1.8 24
  212.0301 12.3 165
  213.0376 3.7 49
  214.044 1.7 22
  215.0408 1.9 25
  218.0332 3.6 48
  219.0409 6 80
  220.0322 0.9 12
  220.0538 1.2 16
  221.0627 1.2 16
  224.04 1.4 18
  225.0501 6.9 92
  226.0458 14.9 200
  227.0546 1.4 18
  230.035 1 13
  231.0277 13 174
  232.0372 12.7 170
  233.0325 1.3 17
  233.0476 1.8 24
  234.0519 20.3 272
  236.0302 0.9 12
  237.0374 1.1 14
  238.0535 2.5 33
  239.0528 2.2 29
  240.0362 3.4 45
  240.0592 2.3 30
  241.0569 1 13
  243.0416 16.1 216
  244.0372 6.5 87
  245.0441 2.9 38
  246.0531 2.2 29
  246.07 0.8 10
  247.0635 1.5 20
  248.0497 0.9 12
  250.0448 2 26
  251.0399 1.4 18
  251.0526 0.9 12
  252.0592 6.2 83
  253.0593 1.4 18
  254.0669 0.8 10
  255.0282 0.9 12
  256.0413 1.3 17
  257.0462 0.8 10
  258.052 4.6 61
  259.0527 1.9 25
  260.0668 1.9 25
  264.0602 2.3 30
  265.0585 1.4 18
  266.0751 1.4 18
  267.0729 1.2 16
  269.0515 0.9 12
  270.0514 12.2 163
  271.0601 13.1 175
  272.0554 3.7 49
  273.0646 1.7 22
  277.0629 1 13
  278.0553 1 13
  279.0606 3.6 48
  280.0654 1 13
  282.0432 1 13
  283.0491 1.9 25
  284.0682 2.8 37
  285.0632 3.1 41
  286.0696 1.1 14
  292.0646 0.9 12
  293.0692 1.2 16
  295.0583 0.8 10
  298.0575 1.9 25
  299.0777 1.8 24
  312.0743 1.4 18
  324.073 0.8 10
  342.0834 1 13
//