ACCESSION: MSBNK-BAFG-CSL23111015316
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0h00-9100000000-4c6f5ce79d6a0f1493f6
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  30.9982 0.5 28
  35.9997 0.8 46
  37.0078 3.6 207
  38.0156 3.6 207
  39.0236 9.3 537
  49.0078 3.6 207
  50.0155 12.9 744
  51.0056 2.3 132
  51.0235 14 808
  52.0185 1.8 103
  52.0307 1 57
  53.0019 0.9 51
  53.039 0.5 28
  55.0186 0.6 34
  56.0057 0.5 28
  57.0141 1.6 92
  59.9998 0.5 28
  61.0075 3.6 207
  62.0157 8.8 508
  63.0233 16.1 929
  64.0172 0.4 23
  64.0309 1.5 86
  65.0393 3.7 213
  66.0469 0.5 28
  68.9948 9 519
  69.0138 0.8 46
  70.0218 2.9 167
  73.0072 0.8 46
  74.0156 6.5 375
  75.0046 17.3 999
  75.0222 3.3 190
  76.0188 5.5 317
  76.0303 1 57
  77.039 6.3 363
  78.0336 3.4 196
  79.0418 0.5 28
  80.0071 0.5 28
  81.0137 1.8 103
  81.0336 1 57
  82.0076 0.4 23
  83.0288 0.7 40
  85.0075 0.6 34
  86.0148 1.7 98
  87.0233 2.4 138
  88.018 0.8 46
  88.0306 1.6 92
  89.0393 1.7 98
  91.055 0.5 28
  92.9953 1.2 69
  96.024 0.4 23
  98.0153 1.3 75
  99.004 5.2 300
  99.0235 0.7 40
  99.9999 0.9 51
  100.0119 1.5 86
  101.0195 2.1 121
  101.0395 0.8 46
  102.0466 1.8 103
  103.0526 0.5 28
  104.0508 0.4 23
  105.0134 0.6 34
  107.0291 1.2 69
  112.0147 0.5 28
  113.0381 2.6 150
  114.0357 1.1 63
  117.0138 0.8 46
  119.0091 1.3 75
  122.0149 1.6 92
  123.0228 0.7 40
  124.0173 0.7 40
  125.0185 0.8 46
  126.0149 1.6 92
  127.0212 0.5 28
  128.0487 1 57
  131.0275 1.1 63
  132.0364 0.4 23
  133.0448 0.7 40
  138.0344 0.5 28
  140.0497 1.8 103
  141.0561 0.6 34
  146.0208 0.8 46
  151.0332 1.8 103
//