ACCESSION: MSBNK-BAFG-CSL23111018210
RECORD_TITLE: Fluazifop-P-butyl; 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$NAME: Fluazifop-P-butyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0005-3930000000-9935a4c48cd52f9bb812
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  37.0076 5.2 44
  38.015 4.9 41
  39.0231 37.2 315
  41.0388 22.7 192
  43.0179 1.6 13
  45.0332 1.9 16
  50.0144 1.3 11
  51.0231 4.8 40
  55.017 2 16
  57.0693 1.9 16
  61.0057 2 16
  62.0138 2.8 23
  63.0225 11.4 96
  64.031 5.4 45
  65.0384 96.1 814
  66.0457 1.4 11
  68.9947 4 33
  73.0058 1.4 11
  74.0151 6.7 56
  75.0047 21.5 182
  75.0218 18.7 158
  76.0173 2.8 23
  76.0297 2.1 17
  77.0382 22.6 191
  78.0337 8.1 68
  79.0539 2.2 18
  81.0322 3.9 33
  88.0301 2.2 18
  89.0386 3.6 30
  90.0454 1.8 15
  91.0541 104.6 886
  92.0244 7 59
  93.0329 5.1 43
  94.0406 5.3 44
  96.0244 3 25
  97.0316 3.9 33
  99.0035 8.9 75
  100.0112 8.2 69
  101.0363 1.5 12
  102.0458 3.7 31
  103.0542 14.3 121
  104.0486 1.9 16
  107.0154 4.1 34
  107.0484 2 16
  109.0278 2.5 21
  110.0355 4.9 41
  113.0181 1.9 16
  113.0375 7.3 61
  114.0452 16.2 137
  115.0536 6.4 54
  116.047 2.1 17
  117.0555 4.3 36
  119.0093 3.9 33
  119.0342 6 50
  120.0175 4.7 39
  120.0437 5.5 46
  121.0278 2.7 22
  121.0406 1.4 11
  123.0224 3.6 30
  124.0182 2 16
  126.0143 69.1 585
  127.0218 32.7 277
  128.0484 5.2 44
  129.0561 6 50
  130.0646 17.9 151
  131.0485 45.6 386
  132.0378 3.1 26
  133.0257 1.4 11
  133.0441 17.2 145
  134.0395 2.8 23
  135.0294 1.4 11
  135.0468 1.3 11
  137.0188 2.5 21
  139.0374 1.2 10
  139.0513 2.4 20
  140.0486 36.6 310
  141.0566 100.8 854
  142.0404 4.6 38
  142.064 2.6 22
  143.0293 12 101
  144.0246 2.4 20
  144.0411 1.7 14
  145.0445 1.7 14
  146.0204 117.9 999
  147.0281 48.7 412
  148.0352 3.2 27
  148.0562 2.2 18
  149.0372 2 16
  150.0324 6.7 56
  151.0335 16.3 138
  152.0436 5.3 44
  153.0373 1.4 11
  154.0663 1.5 12
  156.0439 1.8 15
  156.0803 1.7 14
  157.0252 2.5 21
  157.0496 3.6 30
  158.0406 5.6 47
  158.0584 18.6 157
  159.0485 10.8 91
  160.0352 4.1 34
  160.0526 3.8 32
  161.0424 2.1 17
  162.0261 1.9 16
  163.0345 13.5 114
  164.0313 31.1 263
  165.0345 3 25
  166.063 6.7 56
  167.0721 5.4 45
  168.0242 1.4 11
  168.0439 32.4 274
  169.0251 1.2 10
  169.0502 17.1 144
  170.0388 14.7 124
  171.0433 3.6 30
  172.0362 6.7 56
  177.0385 1.3 11
  177.0566 3.1 26
  178.0453 11.3 95
  179.0512 3.6 30
  180.0377 13.7 116
  181.0442 2.4 20
  182.0331 7.2 61
  183.0409 4.9 41
  184.0379 12.5 105
  185.045 18.8 159
  186.0526 2 16
  187.0418 3.3 27
  188.0495 16.5 139
  189.0377 9.6 81
  190.0453 35.9 304
  191.042 4.2 35
  195.0412 2 16
  196.0522 1.9 16
  197.0433 2.2 18
  198.0518 45.3 383
  199.0359 7.1 60
  200.0347 2.8 23
  201.0413 1.7 14
  206.0403 6.5 55
  207.0478 5.4 45
  208.0367 4 33
  208.0553 5 42
  209.0437 32.3 273
  210.0509 10.4 88
  211.0572 6.2 52
  212.0313 1.3 11
  212.0697 1.9 16
  216.0607 1.9 16
  218.041 36.8 311
  222.0556 1.4 11
  224.0708 1.4 11
  225.0356 1.8 15
  226.047 20.9 177
  227.0559 22 186
  234.0371 14.3 121
  235.0575 8.4 71
  236.032 11.9 100
  237.0376 2.6 22
  238.0466 72.3 612
  254.0415 100.6 852
  256.0593 1.6 13
//