ACCESSION: MSBNK-BAFG-CSL23111018205
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004i-9800000000-e3366aab34162ab67f3e
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
  35.9992 2.1 30
  37.0074 10.3 148
  38.0033 1.9 27
  38.0154 9.9 143
  39.0231 61.2 884
  41.0386 15.3 221
  43.0177 1.2 17
  45.0331 0.9 13
  49.0075 1.2 17
  50.0149 10.7 154
  51.0064 2.7 39
  51.0227 20.3 293
  52.0197 1.8 26
  52.0308 0.9 13
  53.013 0.8 11
  53.0379 1.7 24
  55.0172 1.5 21
  57.0126 2.8 40
  59.9995 1.1 15
  61.006 4.9 70
  62.0149 11.5 166
  63.0225 31.2 451
  64.0175 1.5 21
  64.0298 3.9 56
  65.0383 41.3 597
  66.0462 2.3 33
  68.9939 18.6 268
  70.0212 6.2 89
  73.0058 2.4 34
  74.0146 22 318
  75.0044 69.1 999
  75.0196 12.4 179
  76.0174 13 187
  76.0301 2.6 37
  77.0381 38.3 553
  78.033 15.1 218
  79.0183 1.2 17
  79.0425 1 14
  79.0543 0.9 13
  80.0056 1.1 15
  81.0128 2.3 33
  81.033 4 57
  83.0284 3.1 44
  85.0061 0.7 10
  86.0145 2.8 40
  87.0224 9.3 134
  88.0181 2.9 41
  88.0295 12.1 174
  89.019 0.8 11
  89.0376 7.7 111
  90.033 0.8 11
  90.0461 1.6 23
  91.0529 13.5 195
  92.025 1.9 27
  92.9948 2 28
  93.0123 1.1 15
  93.0323 1.7 24
  94.0397 1.7 24
  95.0295 0.9 13
  96.0237 3 43
  97.03 2.6 37
  98.014 2.9 41
  99.0035 21.7 313
  99.0195 2.3 33
  100.0114 17.4 251
  101.0186 4 57
  101.0371 3.7 53
  102.0452 10.1 146
  103.0536 11.2 161
  104.0494 1.8 26
  105.012 0.7 10
  105.0366 1.1 15
  106.0177 3.7 53
  107.0281 8 115
  108.02 1.3 18
  108.0375 1 14
  110.0364 1.3 18
  111.0212 1.3 18
  112.012 0.8 11
  112.0327 0.8 11
  113.0217 3 43
  113.0379 27.2 393
  114.0443 16 231
  115.0422 4.5 65
  115.0534 2.7 39
  116.0291 1.6 23
  116.049 1.8 26
  117.0124 2.8 40
  117.0554 1.3 18
  119.0092 7.7 111
  119.0349 1.8 26
  120.0183 3 43
  120.0392 1.5 21
  121.043 2 28
  122.016 6.4 92
  123.0219 11.5 166
  124.0162 5.9 85
  125.0189 3.2 46
  126.0148 40.8 589
  127.022 11.8 170
  128.0483 9.2 133
  129.0531 5.6 80
  130.0391 0.7 10
  130.0637 2.7 39
  131.0273 5.5 79
  131.0467 10.4 150
  132.0357 5.9 85
  133.0227 0.8 11
  133.044 12.9 186
  134.0385 2.4 34
  135.0463 1.2 17
  137.0186 3 43
  138.0284 2.2 31
  139.0476 5.4 78
  140.0484 35.7 516
  141.0218 1.3 18
  141.0564 16.2 234
  142.0199 0.9 13
  142.0396 1 14
  142.0643 1.1 15
  143.0295 5.6 80
  144.0277 2.8 40
  145.0253 1.1 15
  146.0204 17.2 248
  147.0304 5.1 73
  147.0464 1 14
  148.0348 1.3 18
  148.0558 1.4 20
  149.0398 1.5 21
  150.033 2 28
  151.035 23.6 341
  152.0282 1.6 23
  152.0445 0.7 10
  154.0634 0.9 13
  156.0195 1 14
  156.0442 1.8 26
  157.0245 2.1 30
  157.0504 1 14
  158.0382 9.9 143
  159.0461 5.2 75
  160.034 0.8 11
  161.0184 1.4 20
  162.0275 5.5 79
  163.032 5.2 75
  164.0357 4.3 62
  165.031 1 14
  166.0444 1.2 17
  166.0631 1.4 20
  168.0421 4.3 62
  169.0288 2.7 39
  169.0493 1.4 20
  170.0392 3.6 52
  171.0427 1.1 15
  172.034 2.3 33
  176.031 1.6 23
  177.0382 2.7 39
  178.0448 2.5 36
  180.0329 1.2 17
  181.026 0.8 11
  182.0304 3 43
  183.0332 0.9 13
  184.0365 2.4 34
  185.0444 2.4 34
  188.0301 1.9 27
  188.0448 1.1 15
  189.0396 4 57
  190.045 5.3 76
  191.0361 0.7 10
  196.0366 0.9 13
  197.0444 1.8 26
  198.0522 2.6 37
  207.0363 1 14
  208.036 3.8 54
  209.0414 2.8 40
  210.055 0.9 13
  218.0407 1.8 26
  236.0324 1.8 26
  238.0434 0.7 10
//