ACCESSION: MSBNK-BAFG-CSL23111017425
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-000j-2910000000-aeae81076b93fb805116
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  42.0334 0.7 99
  50.0142 0.5 71
  51.0041 0.8 114
  51.0222 0.4 57
  57.0127 1.8 256
  61.0065 1.3 185
  62.0139 1 142
  63.0222 0.8 114
  69.0115 0.5 71
  74.0142 2.2 313
  75.0034 1.6 228
  75.0223 0.6 85
  81.0124 1.3 185
  83.0274 0.5 71
  85.0061 2.8 399
  86.0139 2.1 299
  87.0214 1.2 171
  88.0132 0.7 99
  92.0047 0.7 99
  94.0194 0.5 71
  98.0137 5.7 813
  99.0035 1 142
  99.0219 0.7 99
  101.019 0.5 71
  105.012 2.3 328
  106.0195 0.6 85
  109.006 3.5 499
  110.0141 5.3 756
  111.0099 0.8 114
  111.0213 2.1 299
  112.0133 1.2 171
  116.0044 1.8 256
  117.0124 0.7 99
  118.0191 0.6 85
  119.9983 0.6 85
  121.0062 0.7 99
  122.0145 5 713
  123.007 1.9 271
  123.0218 0.6 85
  125.0195 0.8 114
  128.0058 0.9 128
  129.0126 1.6 228
  130.0049 0.6 85
  130.0201 0.5 71
  131.0271 0.7 99
  131.9979 0.5 71
  133.0061 1.2 171
  134.0143 4.4 627
  135.007 0.8 114
  135.0208 4 570
  136.0127 1.4 199
  140.0046 1.4 199
  141.012 1 142
  143.0107 0.5 71
  145.0065 0.9 128
  146.0141 7 999
  147.0082 1.1 156
  147.0201 1.7 242
  149.019 0.8 114
  153.0125 0.8 114
  155.0275 2.2 313
  156.019 0.5 71
  157.0432 0.6 85
  159.0097 0.8 114
  160.0131 0.8 114
  161.017 0.5 71
  162.0267 0.8 114
  165.0126 0.6 85
  166.0184 1.3 185
  167.0275 1.2 171
  168.0361 1.2 171
  171.009 2 285
  172.0152 0.8 114
  173.018 0.8 114
  175.0366 0.9 128
  177.0137 0.4 57
  179.0275 1.5 214
  180.0197 1.5 214
  184.0106 0.7 99
  185.0194 2 285
  186.0267 6.5 927
  191.0107 0.4 57
  192.0346 0.5 71
  193.0318 0.9 128
  194.0229 0.4 57
  195.0077 0.6 85
  197.0177 1.9 271
  198.0252 0.7 99
  199.0338 0.8 114
  203.0103 0.8 114
  204.0175 4.5 642
  205.0262 0.8 114
  205.0419 0.5 71
  206.0368 1.2 171
  213.0371 0.7 99
  216.0204 0.5 71
  217.0248 1.5 214
  221.0183 0.6 85
  222.0259 0.6 85
  223.034 1.7 242
  224.0297 0.7 99
  236.0433 0.6 85
  240.0156 0.6 85
  241.0249 1.2 171
  248.0301 0.4 57
  249.0219 0.4 57
//