ACCESSION: MSBNK-BAFG-CSL23111018209
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-6900000000-9caa20d3e24a0d0afdfd
PK$NUM_PEAK: 199
PK$PEAK: m/z int. rel.int.
  35.9999 2 31
  37.0074 12 186
  38.0036 1.5 23
  38.0149 9.9 153
  39.0231 61.4 953
  41.0388 15.2 236
  43.0173 1.2 18
  45.0327 1.2 18
  50.0145 6.6 102
  51.0053 1.8 27
  51.023 18.1 281
  52.019 0.7 10
  53.0134 0.7 10
  53.0381 1.6 24
  55.0167 1.6 24
  57.0133 2.4 37
  59.999 1 15
  61.0066 4.6 71
  62.0146 6.8 105
  63.0229 24.4 379
  64.0168 0.9 13
  64.0303 5.9 91
  65.0384 59.5 924
  66.0459 2.6 40
  68.9938 16.2 251
  70.0212 5.5 85
  73.0071 2.8 43
  74.0146 19.7 306
  75.0043 64.3 999
  75.0205 18.8 292
  76.0172 9.6 149
  76.0298 1.8 27
  77.0382 37.6 584
  78.0331 18.2 282
  78.9992 0.8 12
  79.0173 1 15
  79.0406 0.7 10
  79.0532 0.9 13
  80.0047 1.3 20
  81.0132 1.4 21
  81.0327 5 77
  83.0289 3.2 49
  86.0143 1.8 27
  87.0223 4.7 73
  88.0159 1 15
  88.0305 11.4 177
  89.0192 0.7 10
  89.038 6.5 100
  90.033 1.1 17
  90.0452 2 31
  91.0411 2.9 45
  91.0537 20.1 312
  92.0254 1.6 24
  92.9933 0.8 12
  93.0127 1.4 21
  93.0327 3 46
  94.0412 2.6 40
  95.0094 0.7 10
  95.0268 1 15
  96.0232 6 93
  97.0313 4.5 69
  98.0129 1.9 29
  99.0038 19.7 306
  99.0199 2.7 41
  99.9984 2.3 35
  100.0112 18 279
  101.0187 3.6 55
  101.0375 4.1 63
  102.0451 9 139
  103.0531 18.3 284
  104.014 0.7 10
  104.0493 2.2 34
  105.0322 0.9 13
  105.0441 0.8 12
  106.0175 2.1 32
  107.0259 8.4 130
  107.0465 0.9 13
  108.0218 1 15
  109.0281 1 15
  109.043 0.8 12
  110.0342 1.4 21
  111.0235 0.8 12
  112.0293 0.9 13
  113.0191 3.1 48
  113.0382 26.8 416
  114.0458 25 388
  115.041 4.4 68
  115.0536 5 77
  116.0289 1.6 24
  116.0475 2.8 43
  117.0121 3.7 57
  117.0565 2.9 45
  119.0096 8.4 130
  119.0327 2.7 41
  120.0184 5.5 85
  120.0425 1.7 26
  121.0425 1.5 23
  122.014 4.4 68
  123.0222 11.6 180
  124.0173 5.7 88
  125.0178 2.3 35
  125.0371 1.4 21
  126.0145 62.4 969
  127.022 17.7 274
  127.0533 0.7 10
  128.0309 1.1 17
  128.0493 9.1 141
  129.0429 2.2 34
  129.056 5 77
  130.0412 2 31
  130.063 7.1 110
  131.028 3.2 49
  131.0475 19.4 301
  132.0203 1.1 17
  132.0371 5.7 88
  133.0435 19.4 301
  134.0397 2.9 45
  135.0277 0.9 13
  135.0455 1.7 26
  137.0184 4.3 66
  138.0276 2.3 35
  138.0433 0.7 10
  139.0509 8 124
  140.0485 47 730
  141.0258 1.1 17
  141.0564 32.1 498
  142.0394 1.9 29
  142.0632 0.8 12
  143.0281 10.7 166
  144.0282 4.8 74
  145.0285 2.7 41
  146.0207 40.2 624
  147.0299 10.6 164
  148.0359 1.9 29
  148.0534 2.4 37
  149.037 2.3 35
  150.0313 3.5 54
  151.0349 30 466
  152.0295 2.5 38
  154.061 1.2 18
  156.0157 0.9 13
  156.0424 2.6 40
  156.0793 0.7 10
  157.0255 2.1 32
  157.0496 2.7 41
  158.0379 14.1 219
  159.0464 6 93
  160.0354 1.2 18
  161.018 1.6 24
  161.0411 0.9 13
  162.0271 7.3 113
  163.0356 6 93
  164.0367 8.5 132
  165.0346 3.2 49
  165.0585 0.7 10
  166.0445 2.7 41
  166.0639 3.7 57
  167.0701 1.3 20
  168.0236 1.2 18
  168.0437 7 108
  169.03 2.5 38
  169.0502 3 46
  170.0403 4.2 65
  171.0424 1.9 29
  172.0336 4.2 65
  172.0544 1.1 17
  175.0356 0.7 10
  176.0252 2.7 41
  177.0389 3.6 55
  178.0447 6.5 100
  180.0378 1.2 18
  181.0262 1.1 17
  182.0315 6.5 100
  183.0385 0.8 12
  184.0387 5.1 79
  185.0445 5 77
  188.0358 4.8 74
  189.036 8.1 125
  190.0444 11.3 175
  195.0437 0.7 10
  196.035 1.8 27
  197.0426 2.2 34
  198.0519 8.1 125
  199.0352 1.8 27
  206.0399 1.3 20
  208.0363 6.9 107
  209.0433 8.3 128
  210.0517 2 31
  214.045 0.7 10
  216.0611 0.7 10
  218.0388 3.5 54
  222.0488 1.2 18
  225.0364 1 15
  226.0456 1.5 23
  227.0569 0.9 13
  234.0376 1.5 23
  236.0296 4.7 73
  238.0458 3.4 52
  254.0423 3.4 52
//