ACCESSION: MSBNK-BAFG-CSL23111018199
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QTOF; MS2; 70 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$NAME: Fluazifop-P-butyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₂₀F₃NO₄
CH$EXACT_MASS: 383.1344
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS 79241-46-6
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 15.933 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$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$SPLASH: splash10-0frg-4970000000-cbd65a3566a60c249b30
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  37.0074 3.7 12
  38.0154 3.5 12
  39.0228 29.4 103
  41.0386 33.7 118
  55.0168 3.4 11
  57.0696 6.1 21
  63.0222 7.4 25
  64.0298 5.1 17
  65.0384 123.4 432
  74.0142 4.3 15
  75.0038 8.3 29
  75.0221 18.4 64
  77.0381 15.9 55
  78.0335 3.8 13
  79.053 3.4 11
  81.0335 4.6 16
  91.0539 245.1 859
  92.0268 9.3 32
  93.0328 10.6 37
  94.041 8.9 31
  99.003 6.2 21
  100.0112 4.6 16
  103.0533 8.6 30
  107.0475 3.1 10
  109.0267 3.4 11
  110.0356 4 14
  114.0458 8.5 29
  115.0532 4.3 15
  117.0569 6.1 21
  119.0486 7.6 26
  120.0446 5.7 19
  121.0268 8.2 28
  126.014 37.4 131
  127.0218 24.4 85
  128.0478 3.7 12
  129.0557 2.9 10
  130.0646 15.9 55
  131.0487 43.8 153
  133.0444 16.1 56
  140.0483 22.2 77
  141.0566 122.5 429
  142.0405 3.6 12
  142.0654 3 10
  143.0293 6.6 23
  146.0204 143.6 503
  147.028 85.1 298
  148.0353 5.8 20
  150.0338 3.5 12
  151.0338 8.3 29
  152.0429 5.5 19
  156.08 2.9 10
  158.0587 34.8 121
  159.0474 9.3 32
  160.036 3.6 12
  160.0542 3.9 13
  161.044 3.1 10
  163.0346 13.8 48
  164.0312 51.6 180
  166.0637 4.8 16
  167.0726 10.6 37
  168.0438 36 126
  169.0508 26.8 93
  170.0395 19.2 67
  172.0355 5 17
  177.057 5.1 17
  178.0453 7.5 26
  179.0537 5.2 18
  180.0359 18.9 66
  181.0443 3.1 10
  182.0327 4.1 14
  183.0407 5.2 18
  184.0361 14.1 49
  185.0441 24.3 85
  186.0527 4.1 14
  186.0708 3.4 11
  187.0412 5.5 19
  188.0487 18.3 64
  189.0376 8.2 28
  190.0459 61.1 214
  191.0424 6.2 21
  196.0548 4 14
  197.0458 3.1 10
  198.0513 56.6 198
  199.0366 4.9 17
  199.0585 4 14
  200.0376 6.6 23
  201.0365 3.5 12
  206.0414 6.1 21
  207.0484 10.6 37
  208.0557 7.2 25
  209.0448 37.8 132
  210.0516 22.7 79
  211.0595 21.3 74
  212.0697 6 21
  216.0599 4.5 15
  218.0412 100 350
  224.0658 2.9 10
  225.0384 3.2 11
  226.0467 27.8 97
  226.082 4.2 14
  227.0555 98.4 344
  234.0348 11.7 41
  235.0602 17.9 62
  236.0303 7.1 24
  236.0662 3.6 12
  237.0396 4.5 15
  238.0471 285 999
  254.042 248.9 872
  256.0571 7.6 26
  264.0616 3 10
//