ACCESSION: MSBNK-Eawag-EQ01094352
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573
AC$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 15.818 min

MS$FOCUSED_ION: BASE_PEAK 541.1631
MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632
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$SPLASH: splash10-001l-0409080000-c97c60fe4628253869a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0244 C9H5O3- 1 161.0244 0.16
  174.0324 C10H6O3- 1 174.0322 0.69
  220.0895 C16H12O- 2 220.0894 0.66
  275.0715 C18H11O3- 2 275.0714 0.39
  276.0793 C18H12O3- 2 276.0792 0.45
  291.0666 C18H11O4- 1 291.0663 0.94
  382.1212 C25H18O4- 1 382.1211 0.33
  541.1633 C33H24F3O4- 1 541.1632 0.09
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  161.0244 9254990 469
  174.0324 1428059.6 72
  220.0895 391167.8 19
  275.0715 424288 21
  276.0793 159541 8
  291.0666 142723.4 7
  382.1212 19695536 999
  541.1633 18063962 916
//