ACCESSION: MSBNK-Eawag-EQ01094303
RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-0cb0eb086e26497a9703
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.26
  105.0698 C8H9+ 1 105.0699 -0.93
  107.0492 C7H7O+ 1 107.0491 0.93
  117.0699 C9H9+ 1 117.0699 -0.14
  119.049 C8H7O+ 1 119.0491 -0.92
  121.028 C7H5O2+ 1 121.0284 -3
  129.0699 C10H9+ 1 129.0699 0.43
  141.0511 C8H7F2+ 1 141.051 0.68
  141.0701 C11H9+ 1 141.0699 1.34
  143.0856 C11H11+ 1 143.0855 0.71
  155.0856 C12H11+ 1 155.0855 0.32
  159.0416 C8H6F3+ 1 159.0416 0.02
  163.0389 C9H7O3+ 1 163.039 -0.53
  167.0856 C13H11+ 1 167.0855 0.56
  171.0807 C12H11O+ 1 171.0804 1.39
  173.0572 C9H8F3+ 1 173.0573 -0.2
  175.039 C10H7O3+ 1 175.039 0.11
  183.08 C13H11O+ 1 183.0804 -2.29
  189.0542 C11H9O3+ 1 189.0546 -2.2
  195.0804 C14H11O+ 1 195.0804 -0.32
  196.0882 C14H12O+ 1 196.0883 -0.55
  235.0736 C14H10F3+ 1 235.0729 2.99
  249.0887 C15H12F3+ 1 249.0886 0.62
  277.0834 C16H12F3O+ 2 277.0835 -0.16
  291.1014 C19H15O3+ 2 291.1016 -0.42
  355.1307 C22H18F3O+ 2 355.1304 0.73
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  91.0543 3314521.5 112
  105.0698 118743.2 4
  107.0492 928914.6 31
  117.0699 546755.1 18
  119.049 644366.2 21
  121.028 339512.1 11
  129.0699 1034860 34
  141.0511 169951.6 5
  141.0701 263184.5 8
  143.0856 102342.7 3
  155.0856 190535 6
  159.0416 29538716 999
  163.0389 687699 23
  167.0856 319075.6 10
  171.0807 549975.7 18
  173.0572 144059.7 4
  175.039 8528514 288
  183.08 163427 5
  189.0542 438398.1 14
  195.0804 693620.2 23
  196.0882 416511.5 14
  235.0736 164255.9 5
  249.0887 282446.3 9
  277.0834 133168.8 4
  291.1014 838381.6 28
  355.1307 1188125.2 40
//