ACCESSION: MSBNK-Eawag-EQ01094462
RECORD_TITLE: Difenacoum; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0006-0331900000-6ba8682497298007b302
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 -0.23
  106.0424 C7H6O- 1 106.0424 -0.24
  117.0348 C8H5O- 1 117.0346 2.14
  119.0502 C8H7O- 1 119.0502 -0.1
  135.0452 C8H7O2- 1 135.0452 0.02
  143.0503 C10H7O- 1 143.0502 0.41
  161.0243 C9H5O3- 1 161.0244 -0.88
  187.0401 C11H7O3- 1 187.0401 0
  219.0814 C16H11O- 1 219.0815 -0.6
  232.0903 C17H12O- 1 232.0894 3.96
  245.0977 C18H13O- 1 245.0972 2.24
  271.1131 C20H15O- 1 271.1128 0.87
  293.1336 C23H17- 1 293.1336 0.21
  383.1438 C29H19O- 1 383.1441 -0.81
  397.1604 C30H21O- 1 397.1598 1.49
  399.1754 C30H23O- 1 399.1754 -0.12
  443.1653 C31H23O3- 1 443.1653 0.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  93.0346 1099386.2 73
  106.0424 281761.6 18
  117.0348 202941.9 13
  119.0502 283014.2 18
  135.0452 4009806.2 267
  143.0503 298730.9 19
  161.0243 135756.2 9
  187.0401 1252536.4 83
  219.0814 948662.7 63
  232.0903 348081.7 23
  245.0977 181363.9 12
  271.1131 78965.7 5
  293.1336 4107193.5 273
  383.1438 121670.8 8
  397.1604 719815.7 47
  399.1754 1449339.4 96
  443.1653 14994371 999
//