ACCESSION: MSBNK-Eawag-EQ01094304
RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-f7be359b1eac404a7643
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.7
  91.0542 C7H7+ 1 91.0542 0.1
  95.049 C6H7O+ 1 95.0491 -1.55
  105.0698 C8H9+ 1 105.0699 -0.35
  107.0492 C7H7O+ 1 107.0491 0.57
  109.0449 C7H6F+ 1 109.0448 0.59
  115.0543 C9H7+ 1 115.0542 0.21
  117.0698 C9H9+ 1 117.0699 -0.53
  119.049 C8H7O+ 1 119.0491 -0.86
  121.0285 C7H5O2+ 1 121.0284 0.78
  128.0623 C10H8+ 1 128.0621 1.85
  129.0699 C10H9+ 1 129.0699 0.43
  141.0702 C11H9+ 1 141.0699 2.31
  143.0858 C11H11+ 1 143.0855 1.78
  159.0416 C8H6F3+ 1 159.0416 0.12
  163.0386 C9H7O3+ 1 163.039 -2.12
  165.0703 C13H9+ 2 165.0699 2.56
  167.086 C13H11+ 2 167.0855 2.84
  171.0801 C12H11O+ 1 171.0804 -2.09
  175.039 C10H7O3+ 1 175.039 0.29
  189.0544 C11H9O3+ 1 189.0546 -0.98
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79.0543 400997.3 11
  91.0542 3054097.8 83
  95.049 338647.5 9
  105.0698 91200.2 2
  107.0492 2439690.5 67
  109.0449 936728.8 25
  115.0543 111882.8 3
  117.0698 418201.5 11
  119.049 375928.2 10
  121.0285 1088224.9 29
  128.0623 214039.6 5
  129.0699 995991.8 27
  141.0702 202557.5 5
  143.0858 220702.3 6
  159.0416 36355460 999
  163.0386 507029.3 13
  165.0703 176961.5 4
  167.086 477595.7 13
  171.0801 444227.6 12
  175.039 6122765.5 168
  189.0544 217865.1 5
//