ACCESSION: MSBNK-BAFG-CSL23111015323
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0zgu-1190000000-366542b3c0727ec79e21
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  65.0389 31.4 144
  91.0545 118.8 548
  92.0255 3.1 14
  93.0334 14.1 65
  94.0414 2.7 12
  119.0492 18.9 87
  121.0283 6.5 30
  126.0147 2.8 12
  127.0226 3.1 14
  131.0487 5 23
  141.057 9.8 45
  146.021 20.5 94
  147.029 39.6 182
  158.0597 7 32
  164.031 15.5 71
  167.0714 2.6 12
  168.0442 2.3 10
  169.0511 3.3 15
  180.0385 3.7 17
  185.0448 3.1 14
  186.0542 5.2 24
  188.0502 3.3 15
  190.0455 6.9 31
  198.0523 12.1 55
  200.0385 3 13
  207.0489 2.3 10
  209.0441 2.4 11
  210.0521 4 18
  211.0595 4.4 20
  212.0683 3 13
  213.0773 4.7 21
  218.0398 14.5 66
  226.0463 7.9 36
  226.0819 5.5 25
  227.0548 103.9 479
  235.059 3 13
  236.0667 6.9 31
  238.0469 185 854
  239.0563 3.1 14
  240.062 3 13
  254.0443 216.4 999
  255.0494 49.3 227
  256.0575 73.5 339
  264.0623 5 23
  267.0492 2.4 11
  282.0731 138.9 641
  328.0775 16.2 74
//