ACCESSION: MSBNK-Eawag-EQ01094466
RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 120%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473
AC$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 15.439 min

MS$FOCUSED_ION: BASE_PEAK 443.1649
MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653
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$SPLASH: splash10-0006-9600000000-3446ba04126503354921
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.014 C2H3O2- 1 59.0139 3.12
  65.0397 C5H5- 1 65.0397 0.05
  67.0189 C4H3O- 1 67.0189 -0.91
  92.0271 C6H4O- 1 92.0268 4.01
  93.0346 C6H5O- 1 93.0346 0.18
  115.0553 C9H7- 1 115.0553 0.02
  117.0345 C8H5O- 1 117.0346 -0.73
  119.0505 C8H7O- 1 119.0502 2.52
  143.0502 C10H7O- 1 143.0502 -0.13
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.014 178726.6 52
  65.0397 372264.4 110
  67.0189 223701.2 66
  92.0271 92074.5 27
  93.0346 3373968.8 999
  115.0553 1134365 335
  117.0345 417628 123
  119.0505 61054 18
  143.0502 1262709.1 373
//