ACCESSION: MSBNK-BAFG-CSL23111015311
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 100 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$NAME: Fluazifop
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₁₅H₁₂F₃NO₄
CH$EXACT_MASS: 327.0718
CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
CH$LINK: CAS 69335-91-7
CH$LINK: INCHIKEY YUVKUEAFAVKILW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 11.668 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 328.0791
MS$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$SPLASH: splash10-0fb9-9800000000-ffae003c11b13a811ccc
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  36 0.5 20
  37.0081 2.1 87
  38.0156 2.6 107
  39.0238 11.9 493
  41.0398 0.4 16
  49.0079 1.6 66
  50.0156 7.1 294
  51.0053 1.8 74
  51.0236 12.4 514
  52.0191 1.4 58
  52.032 0.8 33
  53.0029 0.7 29
  53.0391 1.7 70
  55.0186 1 41
  57.0137 1.8 74
  61.0081 1.9 78
  62.0158 5 207
  63.0237 19.6 812
  64.019 0.6 24
  64.0317 4.9 203
  65.0391 20.7 858
  66.0469 2 82
  68.995 7.9 327
  69.013 0.4 16
  70.0223 4.2 174
  73.0078 0.5 20
  74.0157 5.4 223
  75.0049 24.1 999
  75.0217 4.7 194
  76.0187 5.7 236
  76.0307 1.1 45
  77.0279 1.3 53
  77.0391 15.2 630
  78.0346 11 455
  79.0421 0.5 20
  79.0552 0.7 29
  80.0061 0.8 33
  81.015 0.7 29
  81.0334 3.6 149
  82.0089 0.4 16
  83.0295 1.3 53
  86.0159 1 41
  87.0235 2.4 99
  88.0197 0.4 16
  88.0313 2.9 120
  89.0396 2.5 103
  90.045 0.7 29
  91.0429 1.4 58
  91.0542 3.3 136
  92.0255 0.8 33
  92.9949 0.6 24
  93.0345 1.1 45
  94.0411 1.4 58
  96.0248 1.6 66
  97.0329 2.5 103
  98.0149 0.5 20
  99.0044 8.8 364
  99.0219 1.2 49
  100.0122 11.9 493
  101.0205 2.6 107
  101.0386 2.1 87
  102.0334 0.6 24
  102.0466 4.2 174
  103.0549 6.9 286
  104.0502 1.6 66
  105.0337 0.8 33
  105.0458 0.5 20
  106.0086 0.9 37
  106.0218 0.6 24
  107.0169 2.5 103
  107.0294 1.9 78
  108.0223 0.4 16
  109.0278 0.6 24
  110.0376 1 41
  111.0228 0.5 20
  112.0136 0.5 20
  113.02 1.1 45
  113.0385 7.5 310
  114.034 1.2 49
  114.0468 4.3 178
  115.0416 1.3 53
  115.053 1.9 78
  116.0316 0.8 33
  117.0133 1.2 49
  117.0571 0.5 20
  119.0108 4.7 194
  119.0394 1.4 58
  120.0179 3.4 140
  120.0416 0.8 33
  121.0412 0.9 37
  122.0152 1.4 58
  122.0375 0.4 16
  123.0229 3 124
  124.0183 1.9 78
  125.0197 1.1 45
  125.0364 0.6 24
  126.0153 17.9 741
  127.0232 7.2 298
  128.0283 0.5 20
  128.0506 4.4 182
  129.0441 1.6 66
  129.0568 2.6 107
  130.0422 0.8 33
  130.0652 1.5 62
  131.0135 0.5 20
  131.03 2.2 91
  131.0491 5.6 232
  132.02 0.4 16
  132.0381 2.4 99
  133.0449 4.9 203
  134.0401 1.1 45
  135.049 0.7 29
  137.0196 1.4 58
  138.0297 1.1 45
  139.0432 0.6 24
  139.0526 1.2 49
  140.0328 0.6 24
  140.0496 8.9 368
  141.0262 0.5 20
  141.0574 5.2 215
  142.0407 0.5 20
  143.0295 1.9 78
  144.0357 0.6 24
  145.0251 0.6 24
  146.0214 9.6 397
  147.0291 3.6 149
  148.0181 0.5 20
  148.0325 0.9 37
  148.0542 1 41
  149.04 0.6 24
  150.0321 0.9 37
  151.0358 10.7 443
  152.0305 1.1 45
  154.0677 0.5 20
  156.0447 1.3 53
  157.0289 0.8 33
  157.0545 0.8 33
  158.041 3.9 161
  158.0601 0.5 20
  159.0471 2.1 87
  162.027 1.7 70
  163.0335 1.1 45
  164.0307 0.9 37
  165.0343 0.5 20
  166.0472 0.6 24
  168.0252 0.5 20
  168.0445 1.5 62
  169.0279 0.9 37
  169.0504 0.4 16
  170.0401 1.5 62
  172.034 0.8 33
  177.0374 1 41
  178.0457 1.7 70
  182.0323 1.3 53
  184.0406 1 41
  185.0462 1 41
  188.0314 0.4 16
  189.0372 1.2 49
  190.0464 1.8 74
  191.0447 0.5 20
  196.0375 0.5 20
  197.0468 0.6 24
  198.0534 1.6 66
  207.029 0.7 29
  208.0389 1.3 53
  209.0448 1.2 49
  218.0417 0.7 29
  236.0333 1.1 45
//