ACCESSION: MSBNK-BAFG-CSL23111015313
RECORD_TITLE: Fluazifop; 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$NAME: Fluazifop
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-0fb9-9500000000-21532c19f529ad1f6975
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  36.0005 0.5 20
  37.0085 3.2 132
  38.0157 3.1 128
  39.0238 11.5 476
  41.0384 0.5 20
  43.0185 0.5 20
  49.0078 2.1 87
  50.0156 8.9 368
  51.0048 2 82
  51.0237 15.4 638
  52.0186 1.7 70
  52.0313 0.8 33
  53.003 0.8 33
  53.039 1.7 70
  55.0189 1.1 45
  56.0058 0.5 20
  57.0142 1.8 74
  60.0002 0.5 20
  61.0078 2.2 91
  62.0155 5.3 219
  63.0236 19 787
  64.019 0.7 29
  64.0314 3.3 136
  65.0391 11.3 468
  66.0471 1.1 45
  68.995 9.7 402
  69.0136 0.6 24
  70.0219 4.9 203
  73.0085 0.6 24
  74.0154 4.9 203
  75.005 24.1 999
  75.0224 3.7 153
  76.019 6 248
  76.031 2.1 87
  77.0264 1.3 53
  77.039 13.4 555
  78.0345 8.1 335
  79.0187 0.4 16
  79.0429 0.5 20
  80.0057 0.8 33
  81.0142 1.7 70
  81.034 1.9 78
  83.0291 1.3 53
  86.0152 1.1 45
  87.0235 2.4 99
  88.0179 1 41
  88.0313 2.5 103
  89.0389 2.5 103
  90.0333 0.7 29
  90.0478 0.4 16
  91.0422 1.2 49
  91.0545 1.7 70
  92.026 0.4 16
  92.9941 1 41
  93.0131 0.5 20
  93.0333 0.5 20
  94.0425 0.7 29
  95.0292 0.5 20
  96.0255 1.6 66
  97.0325 1.7 70
  98.0159 0.9 37
  99.0043 8.2 339
  99.023 1.1 45
  100.0004 1.5 62
  100.0127 6.1 252
  101.0198 2.3 95
  101.0394 1.8 74
  102.0466 4.2 174
  103.0548 3.1 128
  104.0501 0.7 29
  105.0439 0.5 20
  106.0086 0.7 29
  106.0223 0.4 16
  107.0177 1.3 53
  107.0293 1.7 70
  108.0227 0.4 16
  110.0382 0.8 33
  111.0218 0.6 24
  113.0228 0.9 37
  113.0389 6.1 252
  114.0337 1.4 58
  114.0478 2.2 91
  115.0419 0.8 33
  115.0563 0.8 33
  116.0512 1.2 49
  117.0146 1.2 49
  117.0576 0.5 20
  119.011 3.4 140
  119.0352 0.4 16
  120.0183 1.9 78
  120.0438 0.5 20
  122.0154 2.1 87
  123.0231 2.8 116
  124.0176 1.2 49
  125.0202 1.2 49
  126.0152 9.2 381
  127.0234 2.9 120
  128.0506 2.2 91
  129.0578 1.8 74
  130.0417 0.4 16
  130.0658 1.2 49
  131.0294 2.7 111
  131.0486 1.6 66
  132.0177 0.5 20
  132.038 1.3 53
  133.0443 2.3 95
  134.039 0.5 20
  137.0203 0.6 24
  138.0308 1.1 45
  139.042 0.4 16
  139.0533 0.6 24
  140.0492 5.5 227
  141.0585 2.3 95
  143.0296 1.6 66
  144.0397 0.7 29
  145.0275 0.9 37
  146.0209 3.5 145
  147.0295 0.9 37
  147.0482 0.8 33
  148.055 0.4 16
  149.0182 0.5 20
  149.0395 0.7 29
  150.0275 0.8 33
  151.0357 6.8 281
  153.0415 0.5 20
  154.0677 0.5 20
  156.0462 0.7 29
  158.0394 2.7 111
  159.0475 1.3 53
  161.0201 0.6 24
  162.0266 0.9 37
  163.0363 0.7 29
  164.0345 0.6 24
  164.048 0.4 16
  168.0244 0.7 29
  168.0398 0.7 29
  169.0285 1 41
  170.0409 0.6 24
  176.0297 0.4 16
  177.0378 0.7 29
  181.0292 0.5 20
  182.0348 0.8 33
  184.038 0.4 16
  198.0551 0.4 16
  208.0372 0.5 20
//