ACCESSION: MSBNK-Eawag-EQ01094412
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475
AC$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$SPLASH: splash10-004i-0910000000-585d670c94e28bcdf7d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.24
  103.0543 C8H7+ 1 103.0542 0.62
  107.0492 C7H7O+ 1 107.0491 0.86
  117.0697 C9H9+ 1 117.0699 -1.32
  121.0287 C7H5O2+ 1 121.0284 2.23
  129.0699 C10H9+ 1 129.0699 -0.04
  163.039 C9H7O3+ 1 163.039 0.12
  165.0699 C13H9+ 1 165.0699 0.16
  166.0771 C13H10+ 1 166.0777 -3.5
  167.0858 C13H11+ 1 167.0855 1.93
  171.0807 C12H11O+ 1 171.0804 1.3
  175.039 C10H7O3+ 1 175.039 0.11
  178.0776 C14H10+ 1 178.0777 -0.62
  179.0855 C14H11+ 1 179.0855 -0.1
  189.0548 C11H9O3+ 1 189.0546 0.87
  242.1086 C19H14+ 1 242.109 -1.66
  257.1325 C20H17+ 1 257.1325 0.12
  291.1016 C19H15O3+ 1 291.1016 0.2
  341.1176 C23H17O3+ 1 341.1172 1.12
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0542 1788806.5 59
  103.0543 96934.9 3
  107.0492 281283.3 9
  117.0697 341489.9 11
  121.0287 228454.5 7
  129.0699 825325.4 27
  163.039 595913.3 19
  165.0699 4954474.5 163
  166.0771 121464.1 4
  167.0858 661811.2 21
  171.0807 396537.2 13
  175.039 6870135.5 227
  178.0776 506489.1 16
  179.0855 30185264 999
  189.0548 1504162.1 49
  242.1086 198121.2 6
  257.1325 4931993 163
  291.1016 658893 21
  341.1176 95966.4 3
//