ACCESSION: MSBNK-BAFG-CSL23111015320
RECORD_TITLE: Fluazifop; 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$NAME: Fluazifop
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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$SPLASH: splash10-0w29-9000000000-4e9f305d019984a617e9
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  30.9977 0.5 32
  35.9999 1 65
  37.0078 4.5 295
  38.0156 4.2 276
  39.0235 7.7 506
  49.0078 4.2 276
  49.9968 0.8 52
  50.0157 15.2 999
  51.006 1.9 124
  51.0233 13.6 893
  52.0185 1.8 118
  52.0311 0.8 52
  53.0035 1 65
  56.0056 0.7 46
  57.014 1.5 98
  59.9999 1 65
  61.0076 5.5 361
  62.0154 9.7 637
  63.0232 12.8 841
  64.0188 0.5 32
  64.0316 0.6 39
  65.0386 1.9 124
  68.9947 7.2 473
  69.0124 0.5 32
  70.0211 1.5 98
  73.0068 1.8 118
  74.0155 6.9 453
  75.0049 13.3 874
  75.022 1.9 124
  76.0179 3.9 256
  76.0302 0.6 39
  77.0389 1.8 118
  78.0343 0.7 46
  78.9993 0.4 26
  80.005 0.5 32
  81.0139 1.8 118
  85.0074 1.2 78
  86.015 2 131
  87.0232 1.7 111
  88.0188 0.6 39
  89.0388 1 65
  92.9943 0.9 59
  98.0149 1.2 78
  99.0039 3.1 203
  99.9991 0.9 59
  101.0191 0.6 39
  105.0132 0.5 32
  113.039 0.9 59
  114.0339 0.5 32
  117.0157 0.6 39
  119.0092 0.4 26
  121.0072 0.5 32
  122.0149 1.5 98
  123.0098 0.7 46
  126.0145 0.4 26
  131.0286 0.6 39
  149.0194 0.6 39
//