ACCESSION: MSBNK-BAFG-CSL23111017416
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-000i-1930000000-25b6951252f3c7b6c4b9
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  42.0339 0.7 31
  50.0137 0.4 18
  51.0029 0.7 31
  51.0221 0.7 31
  57.0128 1.5 67
  61.0068 0.5 22
  62.0139 0.7 31
  63.0217 1.1 49
  74.0148 1.5 67
  75.0029 1.2 54
  75.0217 1.1 49
  81.0128 1.1 49
  83.0286 0.5 22
  85.0059 1.5 67
  86.0143 1.8 81
  87.0218 1.4 63
  88.011 0.9 40
  92.0046 0.6 27
  93.0117 0.4 18
  94.0197 0.4 18
  98.0143 3.9 176
  99.0055 0.9 40
  99.022 0.8 36
  105.0129 1.3 58
  106.0194 0.7 31
  107.028 0.8 36
  109.0066 1.4 63
  110.0143 3.2 144
  111.021 2.5 113
  112.0118 1.1 49
  114.0314 0.5 22
  116.005 1.1 49
  117.0121 1.3 58
  118.0194 0.4 18
  119.9994 0.5 22
  121.0066 0.7 31
  122.0144 4.2 189
  123.0071 1 45
  123.0209 1 45
  125.0181 1.1 49
  129.0117 1.2 54
  130.0202 0.4 18
  131.0261 0.8 36
  133.0072 0.6 27
  134.014 3.3 149
  135.0085 0.9 40
  135.0219 4.5 203
  136.0143 1.7 76
  137.0377 0.4 18
  138.0264 0.7 31
  140.0039 1 45
  141.0127 2.4 108
  142.021 0.5 22
  143.0082 0.9 40
  146.0144 7 316
  147.0189 4 180
  148.0162 0.4 18
  149.0188 1 45
  149.0387 0.4 18
  151.0347 0.4 18
  153.0126 0.6 27
  154.022 0.4 18
  155.0289 3.2 144
  156.0193 0.9 40
  156.0365 1.1 49
  157.0437 0.6 27
  159.0029 1.2 54
  160.0125 1.4 63
  161.0195 0.6 27
  162.0266 1.6 72
  165.0123 1.4 63
  166.0202 2.8 126
  167.009 0.5 22
  167.0285 2.8 126
  168.0362 3.2 144
  169.0253 0.7 31
  169.043 0.5 22
  171.0098 2.2 99
  172.0166 1.2 54
  173.0189 1 45
  174.0163 0.7 31
  174.0452 0.5 22
  175.0353 2.7 122
  179.0275 1.7 76
  180.0179 3.6 162
  181.0279 0.9 40
  182.0392 1.1 49
  184.0106 1.3 58
  185.0179 4.2 189
  186.0268 22.1 999
  187.0342 1.6 72
  188.043 0.9 40
  191.0098 0.5 22
  192.034 1.1 49
  193.0296 2.2 99
  194.0224 0.6 27
  194.0415 0.7 31
  195.0093 0.5 22
  197.0187 1.9 85
  198.0281 1.3 58
  199.0356 2.3 103
  200.0324 1.3 58
  203.0296 0.8 36
  204.0175 7.6 343
  205.0266 3.6 162
  205.0447 0.8 36
  206.0352 4.4 198
  210.0254 0.7 31
  211.0243 2.1 94
  212.0424 1.4 63
  213.0385 0.8 36
  215.0096 0.5 22
  216.0194 1.3 58
  217.0254 3.6 162
  218.0234 0.6 27
  218.0362 0.5 22
  218.0424 0.5 22
  219.0446 0.8 36
  221.0184 0.4 18
  222.0253 1.1 49
  223.0345 4.5 203
  224.0306 2 90
  225.0528 0.5 22
  226.0446 0.5 22
  229.0131 0.7 31
  230.0381 0.8 36
  231.029 1.4 63
  237.037 0.6 27
  241.0246 1.6 72
  242.0283 1.3 58
  243.0423 1.3 58
  244.0379 0.8 36
  248.0319 0.9 40
  250.0423 0.6 27
  251.0443 0.7 31
  255.0316 0.4 18
//