ACCESSION: MSBNK-BAFG-CSL23111017414
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-052r-1950000000-8f7187dfb3a38d4b3e0f
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  42.0332 1.4 50
  51.0035 0.8 29
  51.0223 0.5 18
  57.013 1.2 43
  61.0066 0.4 14
  62.014 0.6 21
  63.0224 0.8 29
  69.0125 0.4 14
  74.014 0.9 32
  75.0031 0.6 21
  75.022 0.6 21
  81.0124 1.1 39
  83.0281 0.4 14
  85.0059 1 36
  86.014 0.9 32
  87.0223 1.2 43
  88.0131 0.7 25
  93.0119 0.5 18
  94.0209 0.5 18
  98.0139 2.3 83
  99.0054 0.7 25
  99.0224 0.5 18
  105.0125 1 36
  106.0201 0.8 29
  107.0285 1.1 39
  109.0067 0.6 21
  110.0141 2.4 87
  111.0216 2.4 87
  112.0128 1.1 39
  114.0325 0.8 29
  116.0043 0.7 25
  117.0122 1.1 39
  118.0207 0.4 14
  119.0084 0.5 18
  122.0133 3.4 123
  123.0077 0.6 21
  123.02 0.8 29
  125.0184 0.8 29
  129.012 1 36
  131.029 1.1 39
  132.0208 0.7 25
  134.0137 1.7 61
  135.0215 3.3 119
  136.0143 1 36
  137.037 0.6 21
  138.0274 0.6 21
  140.0042 0.4 14
  141.0125 2.9 105
  143.0105 0.5 18
  146.0147 6.2 225
  147.0081 0.8 29
  147.0216 3.8 138
  148.0165 0.4 14
  149.0183 0.9 32
  149.036 0.6 21
  151.0354 1.3 47
  153.0121 0.5 18
  154.02 0.6 21
  155.0286 3.4 123
  156.0181 1.6 58
  156.0362 1.8 65
  157.0434 2.5 90
  160.0127 1 36
  161.0179 1.2 43
  162.0272 1.9 69
  165.0117 0.8 29
  166.02 1.7 61
  167.0104 0.5 18
  167.0281 3.6 130
  168.0365 4.3 156
  169.0255 1.4 50
  171.0097 1.9 69
  172.0181 1.4 50
  173.0182 1 36
  175.0359 2.4 87
  176.0295 0.5 18
  179.0277 1.6 58
  180.018 4 145
  181.0396 1.2 43
  182.0372 0.8 29
  184.0117 1.8 65
  185.0191 5.4 196
  186.0268 27.5 999
  187.0342 3.4 123
  188.043 2.2 79
  191.0252 0.6 21
  192.0233 1.8 65
  193.0288 3 108
  194.0203 0.5 18
  194.042 0.5 18
  195.046 0.8 29
  197.02 1.5 54
  198.0278 1 36
  199.0342 4.1 148
  200.0298 2 72
  203.0083 0.7 25
  203.0295 0.7 25
  204.0184 9.6 348
  205.0255 5 181
  205.042 1.4 50
  206.0338 13.2 479
  207.0469 0.8 29
  208.0517 0.8 29
  210.0267 1.2 43
  211.0226 4.1 148
  212.0395 1.2 43
  213.0368 1.4 50
  215.0313 0.5 18
  217.0255 6.4 232
  218.034 1.3 47
  218.0546 0.6 21
  219.0413 1.9 69
  220.0376 0.6 21
  222.0279 1.5 54
  223.034 4.6 167
  224.0307 3.9 141
  225.0413 1.6 58
  226.0459 1.5 54
  230.0359 1.1 39
  231.0297 2.6 94
  233.05 0.4 14
  240.0208 0.6 21
  241.0249 2 72
  242.0312 2.6 94
  243.0415 2.7 98
  244.0358 1.2 43
  249.0354 1 36
  250.0458 1.1 39
  251.0438 0.9 32
  254.0337 0.5 18
  256.0549 0.5 18
  257.0463 0.5 18
  262.0421 0.6 21
  263.0544 0.4 14
  268.0353 0.6 21
//