ACCESSION: MSBNK-Eawag-EQ01094411
RECORD_TITLE: Difenacoum; 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 10944

CH$NAME: Difenacoum
CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₁H₂₄O₃
CH$EXACT_MASS: 444.1725
CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6
CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2
CH$LINK: CAS 56073-07-5
CH$LINK: CHEBI 80743
CH$LINK: KEGG C16807
CH$LINK: PUBCHEM CID:54676884
CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10469075

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475
AC$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 15.423 min

MS$FOCUSED_ION: BASE_PEAK 445.1795
MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798
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$SPLASH: splash10-0a4i-0490000000-e1608dc2937af9da7438
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0545 C7H7+ 1 91.0542 2.69
  117.0701 C9H9+ 1 117.0699 1.68
  129.0699 C10H9+ 1 129.0699 0.08
  163.0391 C9H7O3+ 1 163.039 0.59
  165.0701 C13H9+ 1 165.0699 1.09
  167.086 C13H11+ 1 167.0855 2.66
  175.039 C10H7O3+ 1 175.039 0.2
  179.0855 C14H11+ 1 179.0855 -0.02
  189.0547 C11H9O3+ 1 189.0546 0.31
  257.1324 C20H17+ 1 257.1325 -0.48
  283.1475 C22H19+ 1 283.1481 -2.35
  291.1016 C19H15O3+ 1 291.1016 0.1
  341.1174 C23H17O3+ 1 341.1172 0.59
  445.1796 C31H25O3+ 1 445.1798 -0.46
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0545 235028.6 8
  117.0701 291651.7 10
  129.0699 391487.5 14
  163.0391 607469.3 22
  165.0701 638699.8 23
  167.086 389112.8 14
  175.039 3553329 129
  179.0855 8603262 313
  189.0547 2935096.2 107
  257.1324 27395788 999
  283.1475 232556.8 8
  291.1016 5434857 198
  341.1174 389363.3 14
  445.1796 2465527 89
//