ACCESSION: MSBNK-BAFG-CSL23111015326
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004j-4910000000-3058c09b06b7c4b98aaa
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
  37.0083 1.7 51
  38.0159 1.6 48
  39.0236 8.9 270
  41.0387 0.7 21
  43.0173 0.4 12
  49.0084 0.5 15
  50.0158 3.2 97
  51.005 1.3 39
  51.0233 5.6 170
  52.0182 0.6 18
  53.0392 1.7 51
  55.0182 1.3 39
  57.0135 1 30
  61.0078 1.1 33
  62.0151 2.2 66
  63.0231 14.8 449
  64.0311 6.2 188
  65.039 32.9 999
  66.047 1.8 54
  68.995 4 121
  70.0216 2.4 72
  73.008 0.5 15
  74.0146 3.2 97
  75.0047 16.2 491
  75.0227 5.5 167
  76.019 3.4 103
  77.0255 0.8 24
  77.039 13.2 400
  78.0339 9.1 276
  79.0535 1 30
  80.0056 0.6 18
  81.0335 3.5 106
  82.0073 0.4 12
  82.0422 0.5 15
  83.0296 0.6 18
  87.0225 0.9 27
  88.0149 0.9 27
  88.0303 1.4 42
  89.0393 1.9 57
  90.0473 0.5 15
  91.0542 10.4 315
  92.0263 2.6 78
  92.9954 0.5 15
  93.0334 1.9 57
  94.0407 3.2 97
  95.0298 0.6 18
  96.0252 2.1 63
  97.0325 3.6 109
  99.0043 6.6 200
  99.023 0.6 18
  100.0118 9.3 282
  101.0194 1.9 57
  101.0387 1.2 36
  102.0469 3 91
  103.0542 8.9 270
  104.0126 0.4 12
  104.0495 1.2 36
  105.0429 1.2 36
  106.0219 0.4 12
  107.0161 2.9 88
  107.0304 0.9 27
  108.0202 0.5 15
  109.029 1 30
  110.0365 2.4 72
  113.0213 0.9 27
  113.0382 4.4 133
  114.0332 0.7 21
  114.0465 7.1 215
  115.0407 1 30
  115.0518 1.7 51
  116.03 0.7 21
  116.05 1.1 33
  117.0149 0.6 18
  117.0572 1.3 39
  119.0101 3.1 94
  119.0365 1.9 57
  120.0188 3.7 112
  120.0436 1.4 42
  121.0384 1.2 36
  123.0222 2.6 78
  124.0186 1.1 33
  125.0381 0.6 18
  126.015 28.6 868
  127.0228 20 607
  128.031 0.6 18
  128.0495 4.6 139
  129.043 0.4 12
  129.0579 3.3 100
  130.0407 0.9 27
  130.0652 5.9 179
  131.0302 0.9 27
  131.0489 17.3 525
  132.0396 2.4 72
  133.0451 6.2 188
  134.0399 1.4 42
  135.0281 0.5 15
  135.0477 0.5 15
  137.0201 1.3 39
  138.0298 0.7 21
  139.0431 0.8 24
  139.0538 1.3 39
  140.0309 1 30
  140.0492 11.6 352
  141.0571 14.9 452
  142.0403 1.9 57
  143.0307 4.3 130
  144.023 1.3 39
  144.0403 0.5 15
  145.0276 0.5 15
  145.0422 0.7 21
  146.0211 26.8 813
  147.029 13.3 403
  148.0363 1.1 33
  148.055 1.1 33
  149.0391 1.1 33
  150.0329 2.1 63
  151.035 12.7 385
  152.0291 0.8 24
  152.0437 1.7 51
  153.0389 0.9 27
  154.0651 0.5 15
  156.0449 1.4 42
  157.0277 0.8 24
  157.0524 2.4 72
  158.0397 4.5 136
  158.0604 2.3 69
  159.0481 3.4 103
  160.0367 1.3 39
  160.0554 1.1 33
  161.0184 0.6 18
  162.0273 1.3 39
  163.0362 3.5 106
  164.0311 6.2 188
  165.0349 1.4 42
  166.0453 1 30
  166.0649 1.3 39
  167.0718 0.5 15
  168.0443 5.3 160
  169.051 2.9 88
  170.0401 2.6 78
  171.0473 0.9 27
  172.0366 2.3 69
  174.0141 0.5 15
  176.033 0.8 24
  176.0498 0.8 24
  177.038 1.6 48
  177.056 1 30
  178.0468 3.8 115
  179.0545 0.7 21
  180.0372 2.9 88
  181.025 0.5 15
  181.0479 0.7 21
  182.0341 2 60
  183.0412 0.9 27
  184.0389 3.3 100
  185.0461 4.7 142
  186.0519 0.7 21
  187.0419 1 30
  188.0302 1.3 39
  188.0496 2.8 85
  189.038 2.9 88
  190.0462 5.3 160
  191.0397 0.9 27
  196.0379 1 30
  197.0439 1.2 36
  198.0514 9.2 279
  199.0354 1.5 45
  200.03 0.8 24
  206.0422 1.8 54
  207.0477 1 30
  208.0377 2.2 66
  208.0578 1 30
  209.044 4.9 148
  210.0525 1.6 48
  218.0419 3.1 94
  225.0404 1.2 36
  226.047 3.9 118
  227.0567 1.1 33
  234.0363 3 91
  235.0605 0.5 15
  236.0314 3.8 115
  237.0429 0.6 18
  238.0457 3.6 109
  254.0421 7.9 239
//