ACCESSION: MSBNK-Eawag-EQ01094464
RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-6920000000-6dd369d6c98786d0a2ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.5
  65.0398 C5H5- 1 65.0397 1.46
  92.0271 C6H4O- 1 92.0268 3.68
  93.0346 C6H5O- 1 93.0346 0.1
  106.0428 C7H6O- 1 106.0424 3.29
  115.0553 C9H7- 1 115.0553 -0.51
  117.0346 C8H5O- 1 117.0346 0.38
  119.0503 C8H7O- 1 119.0502 0.54
  135.0453 C8H7O2- 1 135.0452 0.92
  143.0502 C10H7O- 1 143.0502 -0.13
  161.025 C9H5O3- 1 161.0244 3.86
  167.0865 C13H11- 1 167.0866 -0.48
  187.0399 C11H7O3- 1 187.0401 -1.15
  217.0666 C16H9O- 1 217.0659 3.24
  219.0814 C16H11O- 1 219.0815 -0.74
  231.0816 C17H11O- 1 231.0815 0.08
  243.0823 C18H11O- 1 243.0815 3
  293.1337 C23H17- 1 293.1336 0.31
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.0138 350765.2 85
  65.0398 66700.9 16
  92.0271 144643.1 35
  93.0346 4087302.5 999
  106.0428 59875.2 14
  115.0553 359588.4 87
  117.0346 661528.7 161
  119.0503 383692.5 93
  135.0453 1638655.2 400
  143.0502 2554773.2 624
  161.025 89437.1 21
  167.0865 133941.6 32
  187.0399 364125.4 88
  217.0666 168099.6 41
  219.0814 593070.6 144
  231.0816 126290.2 30
  243.0823 77478.3 18
  293.1337 623672.9 152
//