ACCESSION: MSBNK-BAFG-CSL23111015113
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4i-0910000000-0b68de71e53af472c7df
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  41.0021 0.6 10
  67.0175 0.6 10
  68.9943 1.2 21
  71.0128 1.4 25
  74.0019 1 18
  79.0168 1 18
  94.9928 0.9 16
  108.0208 54.5 999
  114.9987 1.9 34
  118.0087 0.5 9
  122.0047 0.8 14
  123.0253 0.6 10
  124.0199 0.7 12
  126.0153 0.9 16
  132.0248 1.2 21
  137.0217 0.9 16
  138.0342 7.6 139
  142.01 4.2 76
  143.0287 1.5 27
  144.0238 1.4 25
  146.0216 0.7 12
  150.0339 4.9 89
  152.0308 2.1 38
  158.0397 10.6 194
  159.0255 1 18
  160.0374 1.5 27
  162.0162 17 311
  163.0345 1 18
  164.0308 5.6 102
  166.0284 4.4 80
  170.0198 0.8 14
  170.0402 2 36
  172.0192 1.2 21
  172.037 1.4 25
  178.0469 13.2 241
  180.0251 1.1 20
  184.0374 2.9 53
  186.0177 1.8 32
  186.035 6.8 124
  187.0179 0.9 16
  189.0394 1 18
  190.0473 0.9 16
  192.0257 1.7 31
  194.0235 0.9 16
  196.037 1.6 29
  197.0474 0.9 16
  198.0523 3.6 65
  199.0249 2.8 51
  200.0321 0.6 10
  206.0412 16.4 300
  210.0526 0.9 16
  212.0326 2.7 49
  214.0313 0.7 12
  225.0393 1.3 23
  226.0475 3.8 69
  234.0368 1.7 31
  253.0337 6.9 126
  254.0418 1.6 29
//