ACCESSION: MSBNK-Eawag-EQ00309305
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0006-9460000000-099b8f784b08a81642f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.71
  57.0699 C4H9+ 1 57.0699 0.31
  65.0386 C5H5+ 1 65.0386 0.34
  75.0229 C6H3+ 1 75.0229 0.23
  91.0543 C7H7+ 1 91.0542 0.3
  92.0258 C6H4O+ 1 92.0257 1.59
  93.0335 C6H5O+ 1 93.0335 0.55
  94.0415 C6H6O+ 1 94.0413 1.56
  95.0491 C6H7O+ 1 95.0491 -0.34
  111.0441 C6H7O2+ 1 111.0441 0.31
  119.0492 C8H7O+ 1 119.0491 0.61
  121.0284 C7H5O2+ 1 121.0284 -0.25
  131.0492 C9H7O+ 1 131.0491 0.23
  141.0573 C10H7N+ 1 141.0573 0.35
  147.029 C6H4F3N+ 1 147.029 0.09
  158.06 C10H8NO+ 1 158.06 -0.26
  164.0317 C6H5F3NO+ 1 164.0318 -0.21
  167.0732 C12H9N+ 1 167.073 1.3
  168.0446 C11H6NO+ 1 168.0444 1.18
  169.0521 C11H7NO+ 1 169.0522 -0.8
  179.0188 C6H4F3NO2+ 1 179.0189 -0.18
  180.038 C10H6F2O+ 1 180.0381 -0.78
  185.0447 C9H6F3N+ 1 185.0447 0.31
  188.0506 C11H7FNO+ 1 188.0506 -0.15
  190.0462 C11H6F2N+ 1 190.0463 -0.2
  198.0528 C10H7F3N+ 1 198.0525 1.47
  209.0446 C11H6F3N+ 1 209.0447 -0.27
  210.0525 C11H7F3N+ 1 210.0525 0.12
  211.0607 C11H8F3N+ 1 211.0603 1.88
  218.0414 C12H6F2NO+ 2 218.0412 0.79
  226.0473 C11H7F3NO+ 2 226.0474 -0.73
  227.0553 C11H8F3NO+ 1 227.0552 0.23
  235.06 C13H8F3N+ 1 235.0603 -1.29
  236.0681 C13H9F3N+ 1 236.0682 -0.42
  238.0474 C12H7F3NO+ 2 238.0474 -0.02
  254.0423 C12H7F3NO2+ 2 254.0423 -0.08
  254.0774 C16H10F2N+ 1 254.0776 -0.6
  256.0581 C12H9F3NO2+ 2 256.058 0.31
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0178 487971.6 13
  57.0699 1251020.8 34
  65.0386 13200652 368
  75.0229 697470.7 19
  91.0543 35769236 999
  92.0258 442246.2 12
  93.0335 689754.4 19
  94.0415 440133 12
  95.0491 363859.6 10
  111.0441 924959.4 25
  119.0492 1330918.4 37
  121.0284 760935.2 21
  131.0492 961062.6 26
  141.0573 4056127.2 113
  147.029 598003.9 16
  158.06 1264643.6 35
  164.0317 6780213 189
  167.0732 666074.2 18
  168.0446 887331.1 24
  169.0521 631167.9 17
  179.0188 2265465.5 63
  180.038 483100.7 13
  185.0447 421794.3 11
  188.0506 843329.3 23
  190.0462 2219794.5 61
  198.0528 1631196 45
  209.0446 634978.7 17
  210.0525 803012.9 22
  211.0607 1073067 29
  218.0414 4239564 118
  226.0473 796584.6 22
  227.0553 5338281.5 149
  235.06 601080.8 16
  236.0681 373066 10
  238.0474 15901974 444
  254.0423 8235275 230
  254.0774 506012.5 14
  256.0581 742512.2 20
//
