ACCESSION: MSBNK-BAFG-CSL23111018203
RECORD_TITLE: Fluazifop-P-butyl; 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$NAME: Fluazifop-P-butyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-002f-4910000000-715e8b87d035cddedc6c
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
  35.9991 1.5 19
  37.0073 6.2 79
  38.0028 1 12
  38.0153 5 64
  39.0231 41.2 529
  41.0386 16.7 214
  43.0185 1.6 20
  45.0338 1 12
  50.0145 3.6 46
  51.0041 0.8 10
  51.0225 8 102
  53.0382 1.4 18
  55.0171 1.9 24
  57.0144 2 25
  57.0696 0.9 11
  61.0071 2 25
  62.0144 4 51
  63.0229 16.9 217
  64.0311 5.9 75
  65.0383 77.7 999
  66.0465 1.9 24
  68.9938 7.3 93
  70.0207 2.1 27
  73.0073 1.2 15
  74.0143 10.1 129
  75.0041 35.5 456
  75.0213 19.5 250
  76.0171 5.1 65
  76.0293 2 25
  77.0379 28.8 370
  78.0335 9.5 122
  78.0429 1.7 21
  79.0544 1.8 23
  81.0333 4.4 56
  82.04 1 12
  83.0286 1.4 18
  87.0228 2 25
  88.0138 0.9 11
  88.0303 4.5 57
  89.0371 4.3 55
  90.0338 1.3 16
  90.0457 1.5 19
  91.0536 47.2 606
  92.0255 3.6 46
  93.0326 4.2 54
  94.0406 4.1 52
  96.0243 4.1 52
  97.0312 4.2 54
  98.0138 1 12
  99.0037 16.2 208
  100.0107 15.4 198
  101.0183 2.3 29
  101.0374 2.2 28
  102.045 6.8 87
  103.0529 15.2 195
  104.0118 1.2 15
  104.0485 2.5 32
  105.0363 1.8 23
  107.0148 4.2 54
  107.0279 2.4 30
  107.0475 1.2 15
  108.0191 1.3 16
  109.026 1.7 21
  110.0347 3 38
  113.018 1.9 24
  113.0373 12.4 159
  114.0452 24.6 316
  115.039 1.6 20
  115.0505 4.9 63
  116.0307 1.6 20
  116.0493 2.7 34
  117.0134 1.3 16
  117.0567 2.9 37
  119.0085 6.6 84
  119.035 3.1 39
  120.0182 4.5 57
  120.043 3.5 45
  121.0345 2.6 33
  122.0143 1.3 16
  123.0219 6.4 82
  124.0182 2.8 36
  125.0189 1.2 15
  125.0374 1.2 15
  126.0141 71.3 916
  127.0222 30.4 390
  128.0065 0.9 11
  128.0485 7.6 97
  129.0565 6.8 87
  130.0402 1.5 19
  130.0646 11.9 153
  131.0485 39.2 504
  132.0395 4.1 52
  133.0251 1.4 18
  133.0439 18.4 236
  134.0402 3.8 48
  135.0462 1.7 21
  137.0208 4.2 54
  138.0265 1.3 16
  139.0515 5 64
  140.0292 1.2 15
  140.0491 45.9 590
  141.0255 1.3 16
  141.0567 66.9 860
  142.0409 3.8 48
  142.063 2.5 32
  143.0288 12.3 158
  144.0247 3.9 50
  144.0431 1.4 18
  145.0335 1.7 21
  146.0206 76.4 982
  147.0284 26.7 343
  148.0344 2.6 33
  148.0544 3.4 43
  149.038 2.2 28
  150.0332 6.2 79
  151.0344 23.8 306
  152.0284 1.1 14
  152.042 4.3 55
  153.0451 1 12
  154.063 2.3 29
  156.0424 2.5 32
  156.0796 1.9 24
  157.0251 3.5 45
  157.0492 3.3 42
  158.0401 6.9 88
  158.0585 7.8 100
  159.0478 7.7 99
  160.0375 3.9 50
  160.0519 2.3 29
  161.0195 0.8 10
  161.0424 1.1 14
  162.027 3.2 41
  163.0346 8.8 113
  164.0313 16.2 208
  165.0335 2.2 28
  166.0424 1.5 19
  166.0634 5.9 75
  167.0725 2.5 32
  168.0433 21.6 277
  169.0285 1.6 20
  169.0496 9 115
  170.0393 8.9 114
  171.0436 3.3 42
  172.0325 5.8 74
  175.0345 0.9 11
  176.0325 2.1 27
  177.0381 2.6 33
  177.0569 1.3 16
  178.0449 10.8 138
  179.0304 0.8 10
  179.0517 1.1 14
  180.0362 8.3 106
  181.0245 1 12
  181.044 1.6 20
  182.0347 6.7 86
  183.0406 2.3 29
  184.0362 8.5 109
  185.0443 14.1 181
  186.0362 1.2 15
  186.0579 1.2 15
  187.0424 2 25
  188.0483 7.8 100
  189.0379 8.9 114
  190.0451 22.3 286
  191.0403 2.7 34
  196.0384 1.9 24
  197.0452 3.9 50
  198.0516 25.2 323
  199.0361 3 38
  200.0337 1.8 23
  206.0402 4.7 60
  207.0461 1.5 19
  208.0368 7.9 101
  209.0449 24.8 318
  210.0495 7.9 101
  211.0607 3 38
  214.0417 1.6 20
  215.0497 1.6 20
  218.0419 15 192
  224.0664 1.3 16
  225.0362 2.8 36
  226.0488 9.4 120
  227.0562 4.8 61
  234.0367 9.4 120
  235.0612 3.3 42
  236.0299 10.7 137
  237.0436 1.1 14
  238.0458 24.5 315
  254.0427 32.9 422
//