ACCESSION: MSBNK-BAFG-CSL23111015325
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0w4i-9000000000-3e64b73a0e79400649f5
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  30.9987 0.4 22
  35.9995 0.8 44
  37.0078 4.3 241
  38.0158 3.5 196
  39.0236 9 505
  49.0076 3.4 190
  49.9969 0.6 33
  50.0156 13.3 746
  51.0061 2.3 129
  51.0232 12.8 718
  52.0186 2 112
  53.0032 0.8 44
  53.0398 0.6 33
  56.0061 0.7 39
  57.0136 1.7 95
  60.0002 0.9 50
  61.0076 4.4 246
  62.0155 8.3 465
  63.0232 15.4 864
  64.0185 0.5 28
  64.0312 0.8 44
  65.0389 2.4 134
  68.9949 9.5 533
  69.0143 0.7 39
  70.0215 2.3 129
  73.0074 1.3 72
  74.0155 6.5 364
  75.0047 17.8 999
  75.0231 2 112
  76.0183 5.2 291
  77.0255 0.4 22
  77.0391 3.7 207
  78.0343 2 112
  78.9974 0.5 28
  79.0419 0.5 28
  80.0056 0.7 39
  81.0133 1.7 95
  81.0334 0.7 39
  85.0071 0.9 50
  86.0155 2.2 123
  87.0231 2.5 140
  88.0182 0.8 44
  88.0307 1 56
  89.0398 1 56
  92.9943 0.7 39
  98.0139 1.3 72
  99.004 4.8 269
  99.9975 0.7 39
  100.0126 0.9 50
  101.0193 0.9 50
  101.0387 0.8 44
  102.0462 1.2 67
  105.0129 0.7 39
  107.0282 0.7 39
  113.0382 2.1 117
  117.0138 0.4 22
  119.0109 1.1 61
  122.0153 1.2 67
  123.0108 0.6 33
  125.0186 0.9 50
  126.0159 0.9 50
  131.0297 0.9 50
  133.0457 0.5 28
  140.0495 0.5 28
//