ACCESSION: MSBNK-BAFG-CSL23111015314
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-6900000000-06c58a73b4613e9c8ef8
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  36.0001 0.4 15
  37.0078 1.8 67
  38.016 2.2 82
  39.0237 11.6 435
  41.0398 0.9 33
  43.0184 0.6 22
  49.0081 0.9 33
  50.0154 4.5 169
  51.0044 1.4 52
  51.0236 8.3 311
  52.0188 0.9 33
  52.0306 0.6 22
  53.0386 1.8 67
  55.0184 1.1 41
  57.0146 1.3 48
  61.0085 1.2 45
  62.0157 3.4 127
  63.0236 17.2 645
  64.0312 5.8 217
  65.0393 26.6 999
  66.0471 2.1 78
  68.9951 5.2 195
  70.0218 3.9 146
  73.0084 0.6 22
  74.016 4.2 157
  75.0047 21.6 811
  75.023 5.3 199
  76.0182 3.8 142
  76.0308 1.1 41
  77.0273 1.1 41
  77.0389 14.9 559
  78.0342 10.7 401
  79.0427 0.7 26
  79.056 0.4 15
  80.0056 0.5 18
  81.0137 0.5 18
  81.0335 3.5 131
  82.0103 0.4 15
  82.0418 0.6 22
  83.0307 1.3 48
  87.0234 1.7 63
  88.0158 0.9 33
  88.031 2.7 101
  89.0391 2 75
  90.047 1.2 45
  91.0413 1 37
  91.0549 5.9 221
  92.026 1.8 67
  92.9931 0.4 15
  93.0338 1.6 60
  94.0417 2.1 78
  96.0245 1.7 63
  97.0329 3 112
  99.0043 8.2 307
  99.0224 0.7 26
  99.9994 1.1 41
  100.0118 9.6 360
  101.0188 2.5 93
  101.038 1.9 71
  102.0462 3.9 146
  103.0546 8.9 334
  104.0139 0.5 18
  104.0513 1.7 63
  105.0347 0.5 18
  105.0457 0.6 22
  106.0198 0.9 33
  107.0163 3 112
  107.0294 1.5 56
  108.0239 0.6 22
  109.0287 0.6 22
  110.0363 1.8 67
  113.0213 0.7 26
  113.0388 6.7 251
  114.0337 0.8 30
  114.0468 7.3 274
  115.0418 2.1 78
  115.0549 1.3 48
  116.0315 1 37
  116.0488 0.7 26
  117.015 0.7 26
  117.0569 1.5 56
  119.0106 4.3 161
  119.037 1.7 63
  120.0188 4.3 161
  120.0442 1.2 45
  121.0436 1.3 48
  122.0174 0.7 26
  123.0232 3 112
  124.0183 1.8 67
  125.0221 0.7 26
  126.015 24.6 923
  127.0232 13.3 499
  128.0317 0.5 18
  128.0494 4.3 161
  129.0577 4.6 172
  130.0647 4 150
  131.0296 1.8 67
  131.0493 11.7 439
  132.0214 0.5 18
  132.0379 2.6 97
  133.027 0.6 22
  133.0452 5.9 221
  134.0401 1.5 56
  135.0294 0.5 18
  135.0464 0.7 26
  137.0189 1.5 56
  138.0274 1.1 41
  139.042 1 37
  139.0556 1 37
  140.0317 1.2 45
  140.0493 12.9 484
  141.0267 0.8 30
  141.0577 9.5 356
  142.0415 1.3 48
  142.0643 0.4 15
  143.0301 3.8 142
  144.0242 1 37
  144.0385 0.6 22
  145.0292 0.9 33
  145.046 0.5 18
  146.0214 19.3 724
  147.0296 6.8 255
  148.0358 1.6 60
  148.0564 1.6 60
  149.0402 1 37
  150.0305 1.3 48
  151.0356 12.3 461
  152.0315 2 75
  153.0477 0.8 30
  156.0445 1.4 52
  157.0257 0.5 18
  157.0514 1.9 71
  158.0403 4.2 157
  158.0616 0.5 18
  159.0308 0.8 30
  159.0486 2.3 86
  160.0356 0.8 30
  160.0569 0.9 33
  161.0205 0.7 26
  162.0278 1.5 56
  163.0354 2 75
  164.034 2.8 105
  165.0263 0.5 18
  165.0405 0.9 33
  166.0464 1 37
  166.0653 0.6 22
  168.0252 0.6 22
  168.0438 2.6 97
  169.0326 1.2 45
  169.052 0.9 33
  170.0403 2.1 78
  171.0369 0.7 26
  172.0363 1.7 63
  176.0295 0.6 22
  177.0383 2.2 82
  178.0466 3.5 131
  179.0524 0.6 22
  180.0383 1.1 41
  181.0366 0.6 22
  182.0324 2.1 78
  183.0406 0.6 22
  184.0372 2.5 93
  185.0448 2.8 105
  187.0409 0.6 22
  188.0313 0.6 22
  188.0496 1.6 60
  189.0375 1.7 63
  190.0475 2.9 108
  191.0428 0.5 18
  196.0354 0.7 26
  197.0442 1.6 60
  198.0523 4 150
  199.0349 0.8 30
  200.0329 0.8 30
  206.0426 1.5 56
  207.0318 0.8 30
  208.0363 1.5 56
  209.0438 2.6 97
  210.0514 0.6 22
  218.0398 0.9 33
  225.0394 1 37
  226.0465 1.5 56
  234.0345 1.5 56
  234.0448 0.7 26
  236.0306 2.2 82
  238.0463 1.5 56
  254.0422 2.7 101
//