ACCESSION: MSBNK-BAFG-CSL23111017427
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-052r-0980000000-513cd71594c4ea96e605
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  42.0338 1.1 32
  51.0038 0.6 17
  57.0126 1.2 35
  74.0147 0.4 11
  75.0039 0.6 17
  75.0217 0.6 17
  81.0127 0.6 17
  87.0213 0.7 20
  93.0134 0.5 14
  98.0139 1.5 44
  99.0041 0.5 14
  99.0221 0.4 11
  105.0129 0.6 17
  107.0286 0.9 26
  109.0383 0.6 17
  110.013 0.5 14
  111.0213 1.5 44
  112.0145 0.7 20
  114.0335 0.4 11
  117.0119 1 29
  119.0097 0.4 11
  122.0139 1.3 38
  123.0091 0.6 17
  123.02 0.6 17
  125.018 0.7 20
  131.0303 1 29
  134.013 0.9 26
  135.0215 3.2 95
  136.0111 1 29
  137.0371 0.5 14
  138.0271 0.6 17
  141.0124 3.4 101
  143.0087 0.6 17
  146.0133 4.7 140
  147.0219 3.7 110
  148.0175 0.6 17
  149.0374 1 29
  151.0362 0.7 20
  155.0278 2.7 80
  156.0173 1.1 32
  156.0352 2 59
  157.0441 2.9 86
  159.0047 0.6 17
  160.0126 0.8 23
  161.0184 1.9 56
  162.0269 1.6 47
  165.012 1.1 32
  166.0061 0.6 17
  166.0222 1.5 44
  167.0286 5.2 155
  168.0174 0.6 17
  168.0356 3.7 110
  169.0247 1.6 47
  169.042 0.5 14
  171.01 1.9 56
  172.0173 2.4 71
  173.0177 0.9 26
  174.0294 0.4 11
  175.0347 2.4 71
  177.053 0.6 17
  179.0287 0.9 26
  180.0174 3.8 113
  181.0406 2.3 68
  182.0397 1.7 50
  184.0124 1.1 32
  185.0188 5.3 158
  186.0271 33.5 999
  187.034 4.7 140
  188.0422 4.3 128
  191.0108 0.8 23
  191.0286 0.4 11
  192.0244 1.9 56
  192.0369 0.6 17
  193.0274 3.7 110
  194.0226 0.5 14
  194.05 0.8 23
  195.0458 0.9 26
  197.0183 1 29
  198.0259 1.3 38
  199.0351 5.7 169
  200.0319 1.5 44
  201.0485 0.9 26
  203.0269 0.7 20
  204.0178 10.4 310
  205.0255 8.7 259
  206.0339 27.5 820
  207.0366 1 29
  210.0276 1.2 35
  211.0222 5.4 161
  212.0301 0.6 17
  212.0429 1.3 38
  213.0376 2.6 77
  214.0493 0.8 23
  215.04 0.4 11
  216.0185 1 29
  217.0251 6 178
  218.0215 0.9 26
  218.0338 1.4 41
  219.043 2.6 77
  220.0531 0.5 14
  222.0273 0.7 20
  223.0353 5.6 166
  224.0342 4.6 137
  225.0509 4.1 122
  226.0457 2.8 83
  229.0266 0.5 14
  230.0215 0.6 17
  230.0367 1.8 53
  231.029 4.8 143
  232.0398 0.9 26
  232.0566 0.6 17
  233.0309 0.6 17
  233.0472 0.8 23
  235.0287 0.5 14
  236.0401 0.6 17
  237.0381 1.2 35
  238.0438 0.5 14
  238.056 0.4 11
  239.0477 0.5 14
  241.0256 1.9 56
  242.034 2.7 80
  243.0403 5.3 158
  244.0365 2.2 65
  245.0504 0.4 11
  250.0451 2.6 77
  251.0424 1 29
  255.0242 0.6 17
  257.0456 0.7 20
  258.0556 0.9 26
  262.0423 0.8 23
  264.0643 0.5 14
  267.0375 0.7 20
  268.0329 0.7 20
  269.0458 0.7 20
  270.0521 1.2 35
  276.0527 0.5 14
  282.0517 0.8 23
  283.0481 0.4 11
//