ACCESSION: MSBNK-Eawag-EQ00309303
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-0f7o-4190000000-e5a99bf06588f66c1c47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.17
  65.0386 C5H5+ 1 65.0386 0.34
  91.0543 C7H7+ 1 91.0542 0.38
  93.0337 C6H5O+ 1 93.0335 1.78
  111.0443 C6H7O2+ 1 111.0441 2.65
  119.0492 C8H7O+ 1 119.0491 0.61
  121.0284 C7H5O2+ 1 121.0284 0.25
  164.0318 C6H5F3NO+ 1 164.0318 0.26
  213.0785 C13H11NO2+ 1 213.0784 0.17
  226.084 C12H11F3N+ 1 226.0838 0.78
  227.0553 C11H8F3NO+ 1 227.0552 0.23
  236.0682 C13H9F3N+ 1 236.0682 0.03
  238.0474 C12H7F3NO+ 2 238.0474 0.04
  254.0424 C12H7F3NO2+ 2 254.0423 0.28
  254.0785 C16H10F2N+ 2 254.0776 3.72
  255.0502 C12H8F3NO2+ 2 255.0502 0.05
  256.0579 C12H9F3NO2+ 2 256.058 -0.17
  282.0737 C14H11F3NO2+ 2 282.0736 0.12
  328.079 C15H13F3NO4+ 2 328.0791 -0.39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0699 4293139.5 97
  65.0386 1276852.2 29
  91.0543 43938572 999
  93.0337 529925.4 12
  111.0443 518292.7 11
  119.0492 8171360 185
  121.0284 2178248 49
  164.0318 1793468.8 40
  213.0785 659518.5 14
  226.084 1124839 25
  227.0553 2663815.8 60
  236.0682 850130.4 19
  238.0474 10279148 233
  254.0424 5847737 132
  254.0785 22845074 519
  255.0502 7430833 168
  256.0579 5826108 132
  282.0737 39717120 903
  328.079 1723217.9 39
//
