ACCESSION: MSBNK-BAFG-CSL23111018197
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QTOF; MS2; 100 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$NAME: Fluazifop-P-butyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₂₀F₃NO₄
CH$EXACT_MASS: 383.1344
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS 79241-46-6
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 15.933 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$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$SPLASH: splash10-004l-5900000000-3fb9ad42b559699857aa
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
  35.9998 1.5 21
  37.0073 8.4 118
  38.0026 1.4 19
  38.0154 7.9 111
  39.0231 51.1 720
  41.0387 16.2 228
  43.0176 1.1 15
  45.0331 1 14
  50.0147 5.4 76
  51.0037 1.8 25
  51.0228 10.4 146
  53.0381 1.7 23
  55.0172 1.8 25
  57.013 1.7 23
  59.9993 0.7 9
  61.0066 2.9 40
  62.0141 5.2 73
  63.0229 21.3 300
  64.017 0.7 9
  64.0301 5 70
  65.0385 66.5 937
  66.0456 2.1 29
  68.9937 11.3 159
  70.021 4.2 59
  73.0058 1.6 22
  74.0144 11.7 164
  75.0041 51.4 724
  75.0209 16.6 233
  76.0178 8.7 122
  76.0298 2 28
  77.0382 38.7 545
  78.0333 15.5 218
  79.0174 1.1 15
  79.0535 1.6 22
  80.0052 1 14
  81.0127 0.9 12
  81.0327 5.4 76
  82.0401 0.9 12
  83.0284 2.7 38
  86.0145 1.4 19
  87.0213 4.9 69
  88.0166 1.4 19
  88.0296 6.9 97
  89.0377 6.3 88
  90.0321 1.1 15
  90.046 1.9 26
  91.0537 31.4 442
  92.0247 3.1 43
  92.9932 0.9 12
  93.0325 4.1 57
  94.0402 3.4 47
  95.0102 0.7 9
  95.0279 0.8 11
  96.0236 4.4 61
  97.0315 4.2 59
  98.0156 1.1 15
  99.0036 19.6 276
  99.0214 1.9 26
  100.011 17.1 240
  101.0195 3.5 49
  101.0371 3.1 43
  102.0468 7.6 107
  103.0535 19.5 274
  104.0127 1 14
  104.0488 2.5 35
  105.033 1.4 19
  105.057 1.2 16
  106.0259 0.8 11
  107.0165 5 70
  107.0267 2.8 39
  107.0486 1 14
  108.0243 1.6 22
  109.0286 1.1 15
  110.0353 2.8 39
  113.0193 2.1 29
  113.0377 18.3 257
  114.0455 26.6 374
  115.0455 8.9 125
  116.0293 1.6 22
  116.0479 2.4 33
  117.0129 2.4 33
  117.0577 2.9 40
  119.0105 8.8 123
  119.0334 2.9 40
  120.0166 7.2 101
  120.0426 3.2 45
  121.0422 1.2 16
  122.0149 2 28
  123.0229 8.8 123
  124.0177 4.9 69
  125.0204 1.1 15
  125.0363 1.2 16
  126.0145 70.9 999
  127.0227 27.7 390
  128.0297 0.9 12
  128.0479 9.2 129
  129.0568 7.8 109
  130.04 1.1 15
  130.0637 8.6 121
  131.0281 1.9 26
  131.0482 34.4 484
  132.0357 5.6 78
  133.0256 1.7 23
  133.044 16.7 235
  134.0381 4.2 59
  135.045 1.6 22
  137.0198 4.7 66
  138.0288 1.7 23
  139.0491 7.5 105
  140.0486 48.4 681
  141.023 1.3 18
  141.0564 49.8 701
  142.0407 2.8 39
  142.0654 1.3 18
  143.0281 11.7 164
  144.0241 3.9 54
  145.0262 1.5 21
  146.0201 57.2 805
  147.0284 16.5 232
  148.0369 2.7 38
  148.056 2.8 39
  149.0391 3.1 43
  150.0333 5.4 76
  151.034 26.6 374
  152.0329 2.9 40
  153.0469 1.6 22
  154.0648 1.6 22
  156.0426 3.5 49
  156.0824 1.1 15
  157.0256 2 28
  157.052 4.3 60
  158.0387 14.8 208
  159.0475 6.5 91
  160.0386 2.9 40
  160.0555 1.3 18
  161.0177 1.2 16
  162.0261 4.4 61
  163.0336 7.5 105
  164.0326 12.3 173
  165.0371 2.2 30
  166.0436 1.4 19
  166.0613 5.5 77
  167.0364 0.9 12
  167.0714 1.6 22
  168.0433 13.8 194
  169.0273 1.8 25
  169.0506 4.6 64
  170.0386 5.7 80
  171.0439 2.7 38
  172.034 5 70
  172.0541 1.1 15
  176.0314 1.1 15
  176.0465 1 14
  177.0388 3.1 43
  177.0562 1.3 18
  178.0434 6.8 95
  179.0284 1 14
  179.0544 1 14
  180.0359 3.6 50
  181.0263 1.7 23
  182.0334 5.9 83
  183.0409 0.9 12
  184.0373 8.7 122
  185.0444 10.1 142
  186.0349 1.4 19
  187.0393 1.4 19
  188.0284 1.7 23
  188.0455 5.4 76
  189.0386 9.8 138
  190.0444 17.2 242
  191.0361 1.1 15
  191.0483 0.9 12
  196.0339 1.7 23
  197.0433 2.2 30
  198.0511 15.6 219
  199.0335 1.8 25
  200.0322 0.9 12
  206.0398 3.7 52
  208.0351 7.6 107
  209.0467 16 225
  210.0508 3.9 54
  211.0576 0.9 12
  214.0431 1.2 16
  215.0543 1.1 15
  218.0399 6.1 85
  224.0629 0.8 11
  225.0389 1.6 22
  226.0461 4.1 57
  227.0563 1.2 16
  234.0344 4.9 69
  235.0597 1.2 16
  236.0321 8.7 122
  238.0468 8 112
  240.0546 0.7 9
  254.0405 8.8 123
//