ACCESSION: MSBNK-Eawag-EQ00309304
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3093
CH$NAME: Fluazifop-butyl
CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H20F3NO4
CH$EXACT_MASS: 383.1344428
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS 79241-46-6
CH$LINK: CHEBI 5097
CH$LINK: KEGG C11029
CH$LINK: PUBCHEM CID:50897
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46142
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.597 min
MS$FOCUSED_ION: BASE_PEAK 384.142
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-000f-8290000000-a209443a08e735c58d3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.58
  65.0386 C5H5+ 1 65.0386 0.22
  91.0542 C7H7+ 1 91.0542 0.22
  93.0336 C6H5O+ 1 93.0335 0.96
  111.0443 C6H7O2+ 1 111.0441 2.23
  119.0492 C8H7O+ 1 119.0491 0.42
  121.0284 C7H5O2+ 1 121.0284 -0.19
  141.0574 C10H7N+ 1 141.0573 0.78
  164.0318 C6H5F3NO+ 1 164.0318 0.07
  167.0728 C12H9N+ 1 167.073 -0.8
  179.0188 C6H4F3NO2+ 1 179.0189 -0.18
  198.0526 C10H7F3N+ 1 198.0525 0.31
  211.0605 C11H8F3N+ 1 211.0603 0.65
  218.0412 C12H6F2NO+ 1 218.0412 0.09
  226.0839 C12H11F3N+ 1 226.0838 0.18
  227.0552 C11H8F3NO+ 2 227.0552 -0.24
  236.0683 C13H9F3N+ 1 236.0682 0.68
  238.0474 C12H7F3NO+ 2 238.0474 -0.15
  254.0423 C12H7F3NO2+ 2 254.0423 -0.32
  254.0785 C16H10F2N+ 2 254.0776 3.72
  255.0505 C12H8F3NO2+ 1 255.0502 1.37
  256.0579 C12H9F3NO2+ 2 256.058 -0.17
  282.0739 C14H11F3NO2+ 1 282.0736 0.98
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0699 2458343.2 56
  65.0386 5824011.5 134
  91.0542 43272932 999
  93.0336 937619.1 21
  111.0443 1313821.2 30
  119.0492 3766677.2 86
  121.0284 1173292.6 27
  141.0574 537824.9 12
  164.0318 3370010.5 77
  167.0728 495367.3 11
  179.0188 1262053.4 29
  198.0526 839752.2 19
  211.0605 644433.4 14
  218.0412 1367944.6 31
  226.0839 1022350 23
  227.0552 6291584.5 145
  236.0683 816261.9 18
  238.0474 21778148 502
  254.0423 8876597 204
  254.0785 5536442 127
  255.0505 1370296.9 31
  256.0579 2712806.2 62
  282.0739 3260470.2 75
//
