ACCESSION: MSBNK-BAFG-CSL23111017422
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a4r-0490000000-d5b5f3ea85a8e4106b00
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  42.0335 1.1 18
  57.0127 1 16
  109.0379 1.3 21
  119.0208 0.8 13
  125.0184 0.7 11
  131.0396 0.7 11
  135.0218 1.6 26
  137.0364 1 16
  139.0286 0.9 15
  141.0129 1.4 23
  145.0239 0.9 15
  146.0142 1.3 21
  147.0217 2.4 40
  149.0367 0.9 15
  155.0277 0.9 15
  156.035 1.2 20
  157.0435 2.8 47
  159.0359 1.1 18
  161.0191 1.1 18
  162.0277 0.9 15
  165.0122 0.7 11
  166.0139 0.8 13
  167.0272 5 84
  168.0362 2.7 45
  169.0241 1 16
  169.0436 0.8 13
  171.01 0.7 11
  172.0175 1.4 23
  175.0339 1 16
  176.0288 0.7 11
  179.0258 0.7 11
  180.0167 1.4 23
  181.0299 0.8 13
  181.0426 0.7 11
  182.0388 2.2 37
  185.019 5.7 95
  186.0271 21.5 361
  187.0345 8.6 144
  188.0422 6.6 111
  192.0238 3.6 60
  193.0281 2.1 35
  194.0441 1.3 21
  195.0462 0.9 15
  198.0266 0.8 13
  199.0353 2.7 45
  200.0304 0.7 11
  200.0448 1 16
  201.0498 1.8 30
  204.0178 6.5 109
  205.026 8.2 137
  206.0338 59.4 999
  207.0421 1.7 28
  208.0533 1.1 18
  210.0187 1.2 20
  211.0248 4.2 70
  212.0303 3.5 58
  213.0374 3.5 58
  214.0465 1.1 18
  215.0419 1.4 23
  217.026 3.1 52
  218.0336 3 50
  219.0409 4.4 74
  222.026 0.8 13
  223.035 2.6 43
  224.0343 3.3 55
  225.0493 7.4 124
  226.046 6.2 104
  230.033 1.7 28
  231.0287 11.6 195
  232.0384 1.5 25
  232.0563 0.7 11
  233.0383 0.7 11
  233.0555 0.7 11
  234.0532 2 33
  235.0225 0.7 11
  236.0367 0.9 15
  237.0395 1.4 23
  238.0492 1.9 31
  239.0522 0.8 13
  240.0363 0.9 15
  240.0594 1.9 31
  241.0259 0.9 15
  242.0342 0.9 15
  243.0414 15.1 253
  244.0362 5.5 92
  245.0466 1.1 18
  249.0386 0.7 11
  250.0453 3.1 52
  251.0428 2 33
  252.052 1.9 31
  253.0569 0.7 11
  256.0464 1.1 18
  257.0442 1 16
  258.0521 1.6 26
  264.0604 1.1 18
  265.0558 0.9 15
  268.0363 1.1 18
  269.046 0.7 11
  270.0505 4.4 74
  271.0572 1 16
  285.0651 0.6 10
//