ACCESSION: MSBNK-BAFG-CSL23111018123
RECORD_TITLE: Bixafen; 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$NAME: Bixafen
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₁₂Cl₂F₃N₃O
CH$EXACT_MASS: 413.031
CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl
CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)
CH$LINK: CAS 581809-46-3
CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-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 13.359 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 414.0382
MS$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$SPLASH: splash10-014i-0960000000-7a350821323914b712e9
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  42.0335 2.6 58
  43.0288 1 22
  51.0039 0.5 11
  57.0135 1 22
  68.0098 0.8 17
  74.0149 2.3 51
  75.0227 2.9 64
  81.0098 0.6 13
  82.0278 0.7 15
  84.0257 0.5 11
  88.017 0.5 11
  94.0207 0.7 15
  95.0277 0.9 20
  98.0144 4.1 91
  99.0216 7.2 160
  100.0199 1.1 24
  105.0127 0.5 11
  107.0273 1.2 26
  108.9836 0.6 13
  109.0382 1.2 26
  111.0205 0.6 13
  116.0043 0.5 11
  117.0128 0.6 13
  118.0198 1 22
  119.9981 0.5 11
  120.0349 0.9 20
  122.0145 4.6 102
  123.0219 14.3 319
  124.0166 3 67
  125.0342 0.7 15
  131.0279 1.2 26
  132.0384 0.5 11
  133.0452 0.5 11
  137.0375 0.5 11
  138.0312 0.7 15
  140.0057 0.5 11
  141.0118 2.1 46
  142.0202 1.7 37
  143.0279 3.8 84
  144.0356 1.6 35
  145.0321 1.1 24
  146.0144 2 44
  146.0398 0.6 13
  147.0221 8.2 183
  148.0169 5.8 129
  149.0374 21 469
  150.0452 3 67
  151.042 0.6 13
  151.0576 0.7 15
  155.0269 1.7 37
  156.0226 0.7 15
  156.0347 0.7 15
  157.0437 1.6 35
  158.0405 1.6 35
  159.0322 0.9 20
  161.0366 2.1 46
  162.0372 0.7 15
  163.0505 0.8 17
  164.051 0.7 15
  166.0201 2.6 58
  167.0281 21.5 480
  168.0362 44.7 999
  169.0429 40.5 905
  170.042 3.9 87
  171.01 0.8 17
  172.0195 0.9 20
  173.038 1.9 42
  174.0322 14.9 333
  175.0427 4.6 102
  176.0462 4.3 96
  177.0439 0.8 17
  177.9966 1 22
  178.018 0.5 11
  179.0277 4.4 98
  180.0353 6.6 147
  181.0438 10.3 230
  182.0417 5.2 116
  183.0346 0.7 15
  184.0019 0.8 17
  185.0341 1.3 29
  186.0323 3.4 75
  187.0474 4.4 98
  188.0475 6.8 151
  189.0502 1.5 33
  192.0323 4.9 109
  193.0324 18.1 404
  194.0398 22.8 509
  195.0459 23.3 520
  196.0544 6.1 136
  197.0504 3 67
  198.0106 0.5 11
  198.036 1.6 35
  199.0443 3.7 82
  200.0508 6.4 143
  201.0553 3.4 75
  201.9973 3.6 80
  202.0388 1.2 26
  202.0621 0.7 15
  203.0025 1.5 33
  203.0285 0.7 15
  204.0141 10.6 236
  204.0354 2.7 60
  205.0426 27.1 605
  206.0405 25 558
  207.0457 8.3 185
  208.0534 6.4 143
  209.0022 0.8 17
  209.0439 0.6 13
  209.0586 0.8 17
  210.0195 0.5 11
  212.0473 6.5 145
  213.0465 5.5 122
  214.0559 2.1 46
  215.0045 2.2 49
  215.0551 1.1 24
  215.9993 0.5 11
  216.0275 0.8 17
  217.0317 2.1 46
  217.0474 1.3 29
  218.0464 7.4 165
  219.0479 10 223
  220.0571 9.7 216
  221.0149 0.8 17
  221.0609 4.8 107
  222.012 0.8 17
  222.0449 4.8 107
  223.0196 0.9 20
  224.0464 1.1 24
  225.0544 2.5 55
  226.062 3.4 75
  227.0636 2.4 53
  228.0114 0.7 15
  228.0591 1.1 24
  228.0751 0.6 13
  229.0087 11 245
  230.04 7.3 163
  231.0433 8.1 181
  232.0558 21.5 480
  233.0485 12.2 272
  234.0559 2.8 62
  235.0643 0.8 17
  241.0175 2.5 55
  241.0505 0.5 11
  242.0156 1.7 37
  243.0459 0.9 20
  244.0525 4.5 100
  245.0619 7.7 172
  246.0704 7 156
  247.0666 2.5 55
  248.0507 0.5 11
  250.9838 0.5 11
  254.0199 0.6 13
  254.0667 0.6 13
  255.0187 0.9 20
  256.0566 0.6 13
  257.048 0.5 11
  258.0603 0.8 17
  259.0542 1.8 40
  260.0568 0.7 15
  261.0481 0.5 11
  266.011 0.7 15
  267.0151 1.6 35
  268.0272 1.3 29
  280.0301 1 22
//