ACCESSION: MSBNK-BAFG-CSL23111015118
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 50 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$FOCUSED_ION: PRECURSOR_M/Z 326.0646
MS$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$SPLASH: splash10-0a6r-0970000000-98b91f644c1809ece4d1
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  41.0025 0.9 12
  67.0183 1.1 15
  68.9947 1.4 19
  71.0119 3.6 51
  79.0173 1.5 21
  108.0205 70.2 999
  126.0154 0.9 12
  138.0338 3.1 44
  142.0108 1.8 25
  143.0291 1.2 17
  144.0254 1.2 17
  146.0203 1.4 19
  150.034 6.9 98
  152.0308 1.9 27
  156.0437 0.7 9
  158.0399 9 128
  159.0259 0.8 11
  160.0366 3.5 49
  162.0164 20.3 288
  163.0365 3.7 52
  164.0307 5.4 76
  166.0287 5.1 72
  170.022 0.9 12
  170.0396 5.5 78
  172.0195 0.8 11
  172.0371 1.7 24
  178.0465 22 313
  180.0261 1.1 15
  184.037 7.6 108
  186.0167 4.4 62
  186.0349 9.6 136
  187.0184 0.8 11
  189.0381 2 28
  190.0456 5.3 75
  192.0247 3.4 48
  194.0234 2.4 34
  196.0372 3.5 49
  197.0439 1.8 25
  198.0528 17.5 249
  199.0236 11.8 167
  200.0316 2.4 34
  206.0413 60.6 862
  207.025 1.1 15
  208.0367 1.3 18
  210.0526 7.1 101
  212.0314 12.3 175
  214.0305 2.7 38
  225.0388 3.4 48
  226.0472 43.7 621
  227.0318 0.8 11
  234.0353 7.5 106
  252.0266 1.2 17
  253.0343 27.1 385
  254.0422 22.2 315
//