ACCESSION: MSBNK-BAFG-CSL23111018128
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fus-0490000000-5b6ca7f542a6b2e54707
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  42.0341 3.2 50
  43.0287 0.8 12
  57.0129 0.8 12
  68.012 0.6 9
  82.0288 0.9 14
  84.0233 0.7 11
  98.0175 0.8 12
  99.022 1.5 23
  109.0393 3.5 55
  111.0332 0.7 11
  122.0138 1.3 20
  123.0217 2.5 39
  124.017 0.8 12
  139.0293 1.5 23
  143.0262 0.9 14
  147.0203 1.4 22
  148.0199 1.1 17
  149.0405 7.5 118
  150.0397 0.7 11
  158.0364 0.9 14
  159.0354 2.4 37
  167.0284 7.1 112
  168.0356 17.6 278
  169.0437 39.8 629
  170.0384 1.9 30
  173.0413 0.8 12
  174.0328 5.1 80
  175.044 1.9 30
  176.0487 3.8 60
  177.0505 0.7 11
  177.998 0.8 12
  179.0267 1.7 26
  180.0346 1.3 20
  181.0441 3.9 61
  182.0411 2.5 39
  184.0055 2.2 34
  187.0468 1.7 26
  188.0472 2.7 42
  192.036 1.5 23
  193.0306 7.4 116
  194.0396 26.6 420
  195.0457 19.8 312
  196.0553 24.9 393
  197.0501 2.9 45
  199.0515 1.8 28
  200.0515 3.2 50
  201.0557 2.9 45
  201.9977 4.4 69
  202.0602 1.1 17
  203.0054 2.3 36
  204.0119 44.4 701
  205.0422 7.7 121
  206.0439 12.6 199
  207.0471 12 189
  208.0533 12.4 196
  208.9998 1.2 18
  209.0564 1.6 25
  211.0152 2.3 36
  212.047 2.9 45
  213.0445 2.1 33
  213.0597 1.1 17
  214.055 2.6 41
  215.0037 2.3 36
  215.0594 2.4 37
  216.0111 1.1 17
  217.0225 1.2 18
  218.05 1.9 30
  219.051 6 94
  220.0546 11 173
  221.0165 0.7 11
  221.0603 11.7 184
  222.0113 1.1 17
  222.0454 6 94
  222.0696 2.2 34
  225.0465 1.2 18
  226.0608 2.5 39
  227.0657 2.9 45
  228.0064 1.4 22
  228.0668 2.1 33
  229.008 63.2 999
  229.0644 1.1 17
  230.0173 5.6 88
  231.0239 20.1 317
  232.0546 25.6 404
  233.0534 20.7 327
  234.0602 10.4 164
  235.018 1 15
  235.0641 1.9 30
  237.0294 0.8 12
  240.0474 0.7 11
  241.0184 9.7 153
  241.0639 0.9 14
  242.0163 11.1 175
  243.0211 1.5 23
  244.0449 2.5 39
  245.0601 6.3 99
  246.069 18.4 290
  247.0666 10.8 170
  248.0229 1.3 20
  248.0734 1.8 28
  249.024 1.5 23
  249.9704 0.6 9
  250.0267 0.8 12
  254.0167 1.6 25
  255.0201 3.5 55
  256.0295 4.5 71
  256.0606 0.7 11
  257.0238 0.8 12
  257.0677 0.7 11
  258.0539 1.1 17
  259.0529 2.6 41
  260.0618 3.5 55
  261.0664 2.2 34
  262.0308 1.1 17
  262.0497 1.5 23
  263.0376 0.6 9
  263.9776 1 15
  264.9903 0.8 12
  265.9948 3.1 49
  266.0123 1.5 23
  267.0078 0.8 12
  267.0251 2.4 37
  268.0273 6.3 99
  269.027 2.2 34
  270.0339 2.1 33
  272.0661 0.9 14
  274.0729 4.1 64
  274.9799 1.2 18
  275.0601 1.7 26
  275.0831 1 15
  275.9754 0.8 12
  279.0171 1 15
  280.0293 3.5 55
  281.0274 3.6 56
  282.0465 2.1 33
  291.0078 0.7 11
  293.0311 0.9 14
  295.0317 3.1 49
  301.9917 3 47
  302.0754 1.4 22
  302.9972 1.1 17
  303.0811 0.8 12
  308.0281 1.2 18
  310.0491 1.7 26
  317.0087 1.4 22
  330.0026 0.9 14
//