ACCESSION: MSBNK-BAFG-CSL23111018207
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0fbi-9200000000-172301e2003f3adad875
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  30.9974 1.4 25
  35.9991 3 53
  37.0075 15.6 279
  38.0025 1.8 32
  38.015 14.4 257
  39.023 55.8 999
  41.0386 6.4 114
  43.0173 0.8 14
  45.0335 0.7 12
  49.0079 4.3 76
  50.015 18.4 329
  51.0045 1.8 32
  51.0226 32.3 578
  52.0175 2 35
  52.0303 0.8 14
  53.0013 0.7 12
  53.014 0.6 10
  53.0382 1 17
  55.0163 0.7 12
  57.0129 3.4 60
  59.9991 2 35
  61.0062 6.9 123
  62.0142 13.5 241
  63.0224 27.2 486
  64.0164 1.1 19
  64.0299 1.7 30
  65.038 11.4 204
  68.9943 24.1 431
  69.0128 1.4 25
  70.0205 5.4 96
  73.0059 3.9 69
  74.0144 24.3 435
  75.0043 54.8 981
  75.0214 6.4 114
  76.0176 14.5 259
  77.0377 15.9 284
  78.0331 6.6 118
  78.9982 0.9 16
  79.0429 0.8 14
  80.0043 1.2 21
  81.0127 3.3 59
  81.0323 1.5 26
  83.0282 1.8 32
  83.9973 0.8 14
  85.0064 2.2 39
  86.0141 6.5 116
  87.0213 9.2 164
  88.0159 2.2 39
  88.0291 5.1 91
  89.0379 5 89
  90.0336 0.8 14
  91.0406 0.7 12
  91.0518 1.4 25
  92.9921 1.8 32
  93.0125 1.3 23
  94.0186 0.7 12
  96.0233 1.4 25
  97.0064 0.9 16
  97.0352 0.7 12
  98.0139 4.1 73
  99.0042 14.1 252
  99.0217 1.4 25
  99.9989 2.4 42
  100.0118 3.3 59
  101.0181 2.4 42
  101.0382 2.3 41
  102.0455 3.8 68
  103.052 1.4 25
  104.0497 0.6 10
  105.012 1.7 30
  106.0081 1 17
  106.0201 2 35
  107.0292 3.9 69
  110.0129 1.1 19
  111.0224 1.4 25
  112.0173 0.7 12
  113.0179 0.6 10
  113.0369 13.2 236
  114.0312 2.6 46
  114.0432 3 53
  115.0397 0.8 14
  115.0516 1.3 23
  117.0134 1.2 21
  119.0095 3 53
  120.033 0.6 10
  121.0047 0.7 12
  122.0142 8.6 153
  123.0069 1.4 25
  123.0192 3.3 59
  124.0168 1 17
  125.0183 2.3 41
  126.0144 4.7 84
  126.0443 0.6 10
  127.0238 1.1 19
  128.0483 1.8 32
  129.0429 0.9 16
  129.0561 0.6 10
  131.0287 4.6 82
  131.0494 0.8 14
  132.0195 0.6 10
  132.0361 1.6 28
  133.0449 2.4 42
  138.0308 1.8 32
  139.0447 2 35
  140.0476 5.8 103
  141.0142 0.6 10
  141.0559 1 17
  143.0289 0.9 16
  146.0202 1.4 25
  147.0305 0.6 10
  151.0337 4 71
  156.0168 0.7 12
  158.0374 2.1 37
  159.0446 1.1 19
  162.0264 1 17
  163.0301 0.6 10
  164.0277 0.7 12
  164.0452 0.9 16
  169.0257 0.9 16
  170.0341 0.7 12
  177.0461 0.7 12
//