ACCESSION: MSBNK-BAFG-CSL23111015322
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0f6w-3950000000-6d200bdeabc350893b02
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  39.0232 4.1 48
  51.0236 1.2 14
  53.0394 0.9 10
  55.0179 1.9 22
  62.0154 0.9 10
  63.0231 4.9 57
  64.0311 4.5 53
  65.0391 55.6 656
  74.0157 1.1 12
  75.0044 3.5 41
  75.0231 5.1 60
  77.0393 4.4 51
  78.0338 2.4 28
  81.0333 2 23
  91.0543 48.9 577
  92.0255 6.4 75
  93.0335 7.4 87
  94.0412 5 59
  97.0329 1.4 16
  99.0043 2.5 29
  100.0121 2 23
  103.0547 3.4 40
  105.0377 1.1 12
  107.0136 1.5 17
  109.029 2.3 27
  110.0361 3.1 36
  114.046 2.4 28
  115.054 1 11
  116.0484 1 11
  117.0569 1.6 18
  119.0362 0.9 10
  119.0494 2.3 27
  120.0184 1.4 16
  120.044 2.5 29
  121.0321 3.5 41
  121.0645 1 11
  126.0147 13.2 155
  127.0225 15.8 186
  128.0492 1.8 21
  129.0576 0.9 10
  130.0653 9.3 109
  131.049 19.5 230
  132.0432 1.4 16
  133.0465 4.8 56
  135.0287 1.1 12
  140.0489 6.7 79
  141.0571 29.9 353
  142.0417 2.2 25
  143.0289 2.1 24
  146.0212 43.8 517
  147.029 52.6 621
  148.0365 1.4 16
  150.0344 1.3 15
  151.0347 4.6 54
  152.0431 3.5 41
  156.0815 0.9 10
  157.0511 1.6 18
  158.0414 1 11
  158.0599 16.2 191
  159.048 4.1 48
  160.0374 1.5 17
  160.0562 1.3 15
  163.0348 3.8 44
  164.031 19.9 234
  166.0654 1.1 12
  167.0721 2.6 30
  168.025 0.9 10
  168.0445 10 118
  169.0516 6.7 79
  170.0394 4.3 50
  170.0599 1 11
  171.0442 1 11
  172.0348 2.6 30
  177.0562 2.2 25
  178.046 3 35
  179.0544 2.1 24
  180.0375 8.6 101
  181.0449 1.4 16
  182.0343 1.1 12
  183.0407 2.8 33
  184.0363 3.3 38
  185.0447 7.8 92
  186.0535 2 23
  187.0415 2.4 28
  188.0492 6.4 75
  189.0386 1.9 22
  190.046 14.5 171
  191.0428 1.5 17
  196.0535 1.2 14
  197.0433 0.9 10
  198.0331 1.1 12
  198.0522 20.6 243
  199.0362 2.3 27
  199.0593 2.1 24
  200.0372 3.5 41
  201.0422 1.6 18
  206.0392 3.3 38
  207.0482 4.5 53
  208.0571 3.4 40
  209.0443 8.2 96
  210.0519 5.7 67
  211.0603 4.1 48
  212.0314 1.2 14
  212.0674 1.8 21
  214.0464 0.9 10
  216.0598 1.2 14
  218.0406 19.3 227
  225.0415 1.4 16
  226.0476 11.8 139
  227.0549 34 401
  234.0357 5.2 61
  235.0604 3.2 37
  236.0321 2.8 33
  236.0661 1 11
  237.039 2.1 24
  238.0468 58.1 686
  254.0419 84.6 999
  256.0558 4.2 49
//