ACCESSION: MSBNK-Eawag-EQ01094302
RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.06.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10943

CH$NAME: Flocoumafen
CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₃H₂₅F₃O₄
CH$EXACT_MASS: 542.1705
CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F
CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2
CH$LINK: CAS 90035-08-8
CH$LINK: CHEBI 81894
CH$LINK: KEGG C18696
CH$LINK: PUBCHEM CID:54698175
CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10469214

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575
AC$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 15.796 min

MS$FOCUSED_ION: BASE_PEAK 543.1776
MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0a4i-0539010000-c6c7e71757489ae06432
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.41
  107.0493 C7H7O+ 1 107.0491 1.22
  117.0697 C9H9+ 1 117.0699 -1.84
  119.049 C8H7O+ 1 119.0491 -1.37
  129.0699 C10H9+ 1 129.0699 0.43
  155.0856 C12H11+ 1 155.0855 0.52
  159.0417 C8H6F3+ 1 159.0416 0.6
  167.0853 C13H11+ 1 167.0855 -1.08
  171.0801 C12H11O+ 1 171.0804 -1.83
  175.0391 C10H7O3+ 1 175.039 0.63
  189.0545 C11H9O3+ 1 189.0546 -0.66
  195.0803 C14H11O+ 1 195.0804 -0.87
  196.0885 C14H12O+ 2 196.0883 1.32
  249.0882 C15H12F3+ 1 249.0886 -1.28
  261.0886 C16H12F3+ 1 261.0886 0.02
  277.0832 C16H12F3O+ 2 277.0835 -1.04
  291.1016 C19H15O3+ 2 291.1016 0.2
  355.1305 C22H18F3O+ 2 355.1304 0.3
  483.1593 C33H23O4+ 1 483.1591 0.44
  503.1656 C33H24FO4+ 1 503.1653 0.66
  543.1792 C33H26F3O4+ 1 543.1778 2.63
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.0542 1500292.9 71
  107.0493 438244.6 20
  117.0697 352122.9 16
  119.049 470117.5 22
  129.0699 446402.2 21
  155.0856 82269.5 3
  159.0417 5570380 264
  167.0853 83516.3 3
  171.0801 113810.1 5
  175.0391 4395275.5 208
  189.0545 572586.1 27
  195.0803 507554 24
  196.0885 274338.2 13
  249.0882 118462.6 5
  261.0886 121590.6 5
  277.0832 193316.2 9
  291.1016 6919030.5 327
  355.1305 21073928 999
  483.1593 887829.1 42
  503.1656 2438296 115
  543.1792 250677.5 11
//