ACCESSION: MSBNK-Eawag-EQ01094413
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475
AC$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$SPLASH: splash10-004i-0900000000-1757ef0ae72ded07fedf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.46
  91.0542 C7H7+ 1 91.0542 0.01
  95.0492 C6H7O+ 1 95.0491 1.1
  103.0543 C8H7+ 1 103.0542 0.55
  105.0699 C8H9+ 1 105.0699 0.23
  107.0492 C7H7O+ 1 107.0491 0.57
  115.0539 C9H7+ 1 115.0542 -2.84
  117.07 C9H9+ 1 117.0699 1.36
  121.0286 C7H5O2+ 1 121.0284 1.66
  128.0623 C10H8+ 1 128.0621 2.32
  129.07 C10H9+ 1 129.0699 0.91
  141.0702 C11H9+ 1 141.0699 1.98
  143.0485 C10H7O+ 1 143.0491 -4.13
  143.0856 C11H11+ 1 143.0855 0.5
  163.0391 C9H7O3+ 1 163.039 0.78
  165.0699 C13H9+ 1 165.0699 -0.02
  166.078 C13H10+ 1 166.0777 1.74
  167.0858 C13H11+ 1 167.0855 1.57
  171.0809 C12H11O+ 1 171.0804 2.46
  175.039 C10H7O3+ 1 175.039 0.37
  178.0778 C14H10+ 1 178.0777 0.4
  179.0855 C14H11+ 1 179.0855 -0.02
  189.0548 C11H9O3+ 1 189.0546 0.79
  229.1016 C18H13+ 1 229.1012 1.74
  241.1013 C19H13+ 1 241.1012 0.34
  242.1088 C19H14+ 1 242.109 -1.03
  255.1167 C20H15+ 1 255.1168 -0.39
  257.1322 C20H17+ 1 257.1325 -1.19
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  79.0542 276174.4 11
  91.0542 4023514.5 165
  95.0492 243626.1 10
  103.0543 885261.1 36
  105.0699 151736.7 6
  107.0492 1606536 66
  115.0539 355719.5 14
  117.07 280556.2 11
  121.0286 894286.4 36
  128.0623 115095.2 4
  129.07 938873.3 38
  141.0702 116713.8 4
  143.0485 100712.3 4
  143.0856 125029 5
  163.0391 408494.5 16
  165.0699 7304785 301
  166.078 645263.2 26
  167.0858 650165.7 26
  171.0809 332089 13
  175.039 5037671 207
  178.0778 3509423.2 144
  179.0855 24222634 999
  189.0548 669292.2 27
  229.1016 135737.9 5
  241.1013 228114.6 9
  242.1088 705356.3 29
  255.1167 117530.4 4
  257.1322 400535.5 16
//