ACCESSION: MSBNK-BAFG-CSL23111015321
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 50 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$NAME: Fluazifop
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₁₅H₁₂F₃NO₄
CH$EXACT_MASS: 327.0718
CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
CH$LINK: CAS 69335-91-7
CH$LINK: INCHIKEY YUVKUEAFAVKILW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 11.668 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 328.0791
MS$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$SPLASH: splash10-0f9m-3490000000-3f28e051d5b7530f23b2
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  39.0232 2.8 16
  55.0186 2.3 13
  63.0232 2.6 15
  64.0308 2.7 15
  65.0392 55.1 320
  75.0229 3.3 19
  77.0387 2.7 15
  81.0337 1.7 9
  91.0546 105.2 611
  92.0254 6.5 37
  93.0335 16.5 95
  94.0419 4.3 24
  103.0542 1.8 10
  109.0285 2.9 16
  110.0362 2.6 15
  119.0493 8.1 47
  120.044 1.8 10
  121.0277 4.7 27
  121.065 2.1 12
  126.0149 6.8 39
  127.023 7.6 44
  130.065 4.1 23
  131.049 11.4 66
  133.0472 2.8 16
  140.0491 1.9 11
  141.0573 21.8 126
  146.021 36.8 213
  147.0289 63.4 368
  148.0369 1.7 9
  152.0435 2.4 13
  158.0598 14.2 82
  159.0464 2 11
  163.0351 3.1 18
  164.0315 23.6 137
  167.072 3.8 22
  168.0442 7.2 41
  169.0522 6.4 37
  170.0404 3.7 21
  172.0369 2.6 15
  178.0455 1.8 10
  179.0529 2.8 16
  180.0375 7.5 43
  183.0414 2.4 13
  184.0367 3.4 19
  185.045 5.2 30
  186.053 4.1 23
  187.0421 2.1 12
  188.0508 5.8 33
  189.0402 1.9 11
  190.0455 12.5 72
  198.0521 20.1 116
  199.0604 3.6 20
  200.0411 4 23
  201.0394 3 17
  206.0409 2.1 12
  207.0481 6.3 36
  208.0569 4.2 24
  209.044 6.1 35
  210.0514 7.7 44
  211.0597 6.6 38
  212.0698 3.1 18
  214.0642 1.7 9
  218.0406 30 174
  226.047 13.2 76
  226.0835 3 17
  227.0554 102.9 598
  234.0353 2.4 13
  235.0588 3.7 21
  236.0668 3.9 22
  238.0474 171.9 999
  239.0539 2 11
  254.0423 166.8 969
  254.0757 5.1 29
  255.0493 7.6 44
  256.0568 28.2 163
  264.0628 2.3 13
  282.0732 6.5 37
//