ACCESSION: MSBNK-BAFG-CSL23111017421
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-000j-1920000000-afcfdfb8d8f24d34d360
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  42.0333 0.6 62
  50.0142 0.5 52
  51.0036 0.6 62
  51.0222 0.5 52
  57.0127 1.7 176
  61.0063 0.6 62
  62.0141 1 104
  63.0221 1 104
  74.0141 2.3 239
  75.0032 1.4 145
  75.0217 0.6 62
  81.0122 1.4 145
  85.0062 1.9 197
  86.0143 1.9 197
  87.0216 1 104
  88.0114 0.7 72
  92.0045 1.1 114
  94.0222 0.4 41
  98.0142 4.1 426
  99.0029 0.9 93
  99.0211 0.7 72
  101.0182 0.6 62
  105.0124 1.7 176
  106.0194 0.6 62
  109.0064 2.3 239
  110.0137 3.8 395
  111.022 2.5 260
  112.0117 1 104
  114.0317 0.4 41
  116.004 1.4 145
  117.0129 0.8 83
  118.0206 0.6 62
  119.9987 0.5 52
  121.0067 0.9 93
  122.0139 4.8 499
  123.005 1.6 166
  123.0209 0.7 72
  125.0189 0.9 93
  128.0032 0.6 62
  129.0123 1.7 176
  130.0205 0.5 52
  131.0292 0.7 72
  131.9985 0.6 62
  133.0072 1 104
  134.0139 4.6 478
  135.0078 1.1 114
  135.0216 3.6 374
  136.0137 1.1 114
  138.0286 0.9 93
  140.0047 1.3 135
  141.0124 2 208
  143.0079 0.8 83
  145.0064 0.6 62
  146.014 7.1 738
  147.0086 1.5 156
  147.0205 2.7 280
  148.0177 0.7 72
  149.0189 1.3 135
  151.0338 0.8 83
  153.0126 0.6 62
  154.0178 0.5 52
  155.0283 3 312
  156.0176 0.8 83
  156.0356 0.8 83
  157.0432 0.4 41
  159.0066 0.8 83
  160.0132 1.1 114
  161.0195 0.5 52
  162.027 0.8 83
  165.012 1.1 114
  166.0201 1.4 145
  167.0094 0.4 41
  167.0278 2.1 218
  168.0355 2 208
  169.0252 0.7 72
  171.0102 3.2 333
  172.0172 0.6 62
  173.0184 1.2 124
  174.027 0.8 83
  175.0353 1.8 187
  179.0282 1.3 135
  180.0177 2.1 218
  184.0105 1.3 135
  185.0186 3.8 395
  186.0269 9.6 999
  187.0353 1.3 135
  187.0513 0.7 72
  188.0424 0.7 72
  191.0089 0.6 62
  191.0291 0.5 52
  192.0333 0.8 83
  193.0292 1.6 166
  194.0202 0.4 41
  197.0187 2.1 218
  198.0245 1.1 114
  199.0343 1.5 156
  200.0287 0.5 52
  203.0275 1.1 114
  204.0179 5.6 582
  205.0243 1.7 176
  205.0414 0.6 62
  206.036 2.7 280
  207.054 0.5 52
  210.0271 0.8 83
  211.0215 0.9 93
  216.0198 0.7 72
  217.0268 2.1 218
  218.0376 0.5 52
  221.0188 0.8 83
  222.0272 1.4 145
  223.033 2.2 228
  224.0308 1.2 124
  231.0366 0.6 62
  238.0401 0.5 52
  240.0207 0.7 72
  241.0264 1.3 135
  242.027 0.6 62
//