ACCESSION: MSBNK-Eawag-EQ01094463
RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000f-3940000000-22d2f5e52f69024b4b35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.014 C2H3O2- 1 59.0139 2.73
  93.0346 C6H5O- 1 93.0346 0.35
  106.0424 C7H6O- 1 106.0424 -0.31
  115.0556 C9H7- 1 115.0553 2.81
  117.0346 C8H5O- 1 117.0346 -0.08
  119.0502 C8H7O- 1 119.0502 -0.55
  135.0452 C8H7O2- 1 135.0452 0.13
  143.0502 C10H7O- 1 143.0502 -0.02
  161.025 C9H5O3- 1 161.0244 3.67
  167.0871 C13H11- 1 167.0866 2.63
  187.04 C11H7O3- 1 187.0401 -0.25
  217.0666 C16H9O- 1 217.0659 3.31
  219.0815 C16H11O- 1 219.0815 0.03
  232.089 C17H12O- 1 232.0894 -1.63
  245.0979 C18H13O- 1 245.0972 2.99
  281.1345 C22H17- 1 281.1336 3.37
  293.1337 C23H17- 1 293.1336 0.31
  397.1604 C30H21O- 1 397.1598 1.49
  399.1762 C30H23O- 1 399.1754 2.02
  443.166 C31H23O3- 1 443.1653 1.6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.014 144778.9 38
  93.0346 2725819.5 727
  106.0424 290506.1 77
  115.0556 135789.2 36
  117.0346 486907.4 129
  119.0502 523607.6 139
  135.0452 3742947.2 999
  143.0502 1460697 389
  161.025 108818.3 29
  167.0871 138418.3 36
  187.04 918579.6 245
  217.0666 129729.1 34
  219.0815 1107430.2 295
  232.089 237061.3 63
  245.0979 199586.9 53
  281.1345 84139.8 22
  293.1337 2421247.8 646
  397.1604 524024.3 139
  399.1762 114885.9 30
  443.166 417299.2 111
//