ACCESSION: MSBNK-BAFG-CSL23111015317
RECORD_TITLE: Fluazifop; 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$NAME: Fluazifop
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-00mn-3920000000-147fc48876fd26ffc5b0
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  37.0081 1.1 25
  38.0153 0.9 21
  39.0235 6.1 144
  41.0392 0.5 11
  43.0188 0.5 11
  49.007 0.5 11
  50.0159 1.6 37
  51.0235 3.4 80
  53.0036 0.6 14
  53.039 1.4 33
  55.0183 1.5 35
  57.0138 0.7 16
  61.0081 0.5 11
  62.0159 1.3 30
  63.0233 10 236
  64.0311 5.8 136
  65.0391 42.3 999
  66.0466 1.5 35
  68.9944 2.1 49
  70.0219 1.1 25
  74.0153 2 47
  75.0044 7.6 179
  75.0235 5.1 120
  76.018 1.4 33
  77.0391 8.7 205
  78.0341 6.8 160
  79.0165 0.4 9
  79.0546 0.9 21
  80.0048 0.8 18
  81.0335 3.5 82
  82.04 0.8 18
  83.0302 0.6 14
  87.0224 0.6 14
  88.0306 1.1 25
  89.0392 0.9 21
  90.0354 0.5 11
  90.0483 0.6 14
  91.0543 17.7 418
  92.0257 3.5 82
  93.0337 2.8 66
  94.0417 3.3 77
  95.0294 0.5 11
  96.0243 0.9 21
  97.0318 2.7 63
  97.0435 0.5 11
  99.0039 3.5 82
  100.0119 6.5 153
  101.0195 0.7 16
  101.038 0.7 16
  102.0457 1.7 40
  103.0543 6.3 148
  104.0485 1.2 28
  105.033 1.1 25
  106.0089 0.5 11
  107.016 2.4 56
  107.0494 0.5 11
  108.02 0.6 14
  109.0285 1.5 35
  110.0364 2.4 56
  113.0387 2 47
  114.0302 0.6 14
  114.0465 4.4 103
  115.0425 0.8 18
  115.054 1 23
  116.0272 0.5 11
  116.0505 0.7 16
  117.0578 1.8 42
  119.0109 2.6 61
  119.0355 1.8 42
  120.018 2.6 61
  120.045 2.6 61
  121.0279 1.1 25
  121.0397 1 23
  123.0222 1.2 28
  124.0186 0.6 14
  126.0148 22.9 540
  127.0227 19.7 465
  128.03 0.6 14
  128.0488 3.4 80
  129.0566 2.6 61
  130.0649 8.1 191
  131.0489 22.5 531
  132.04 1.6 37
  133.0288 0.6 14
  133.0458 5.8 136
  134.0406 1.2 28
  135.0283 0.6 14
  135.0483 0.5 11
  137.0176 0.8 18
  138.0255 0.4 9
  139.0407 0.7 16
  139.0555 1.1 25
  140.0314 1 23
  140.0496 10.6 250
  141.0572 23.5 555
  142.0412 2.9 68
  142.0651 0.5 11
  143.0288 3.1 73
  144.0431 1 23
  145.0268 0.5 11
  145.0438 0.6 14
  146.0213 37.9 895
  147.029 26.6 628
  148.0366 1.6 37
  148.0554 1.7 40
  149.0402 1.4 33
  150.0336 1.4 33
  151.0351 8 188
  152.0424 2.1 49
  156.0434 0.8 18
  157.0263 1.2 28
  157.0529 2.3 54
  158.0406 2.5 59
  158.0602 7 165
  159.0473 2.6 61
  159.0659 0.5 11
  160.0347 1.2 28
  160.0562 1.1 25
  161.0429 0.8 18
  162.03 0.5 11
  163.0351 3.1 73
  164.0325 10.6 250
  165.0389 0.6 14
  166.0472 0.7 16
  166.0654 1.3 30
  167.0727 1 23
  168.044 7.4 174
  169.0518 3.8 89
  170.0397 2.7 63
  170.0538 0.7 16
  171.0425 1.3 30
  172.0362 2.9 68
  172.0549 0.5 11
  174.0202 0.6 14
  177.0376 0.9 21
  177.0586 1.6 37
  178.046 5 118
  179.0295 0.6 14
  179.0537 1.8 42
  180.0372 4.4 103
  180.0607 0.5 11
  181.0456 2 47
  182.0342 1.9 44
  183.0402 0.9 21
  184.0376 4 94
  185.0451 7.2 170
  186.0355 0.6 14
  186.0522 0.7 16
  187.0418 1.7 40
  188.0309 0.6 14
  188.05 5.1 120
  189.0373 2.3 54
  190.0457 8.2 193
  191.0411 1.6 37
  196.055 0.6 14
  197.0429 1.1 25
  198.0522 15.4 363
  199.0363 2.2 51
  199.0608 0.5 11
  200.033 1.9 44
  201.0398 1 23
  206.0415 3.1 73
  207.0473 2.2 51
  208.0368 1.8 42
  208.0562 1.9 44
  209.0448 7.7 181
  210.0511 2.7 63
  211.0601 1.5 35
  212.0329 0.5 11
  214.0482 0.9 21
  218.0415 7.3 172
  225.0377 1.2 28
  226.0468 7.8 184
  227.0536 4.8 113
  234.0353 4.9 115
  235.0599 1.7 40
  236.0315 3.9 92
  237.0406 0.7 16
  238.0471 12.3 290
  254.0424 28.9 682
//