ACCESSION: MSBNK-Eawag-EQ01094418
RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0gdi-6900000000-4a474b9d4f7c7f0a1b40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.3
  51.0229 C4H3+ 1 51.0229 -0.52
  53.0386 C4H5+ 1 53.0386 0.65
  63.023 C5H3+ 1 63.0229 0.54
  65.0386 C5H5+ 1 65.0386 -0.11
  75.023 C6H3+ 1 75.0229 0.99
  77.0386 C6H5+ 1 77.0386 -0.29
  78.0465 C6H6+ 1 78.0464 0.75
  89.0384 C7H5+ 1 89.0386 -1.54
  91.0542 C7H7+ 1 91.0542 -0.16
  94.0415 C6H6O+ 1 94.0413 1.47
  95.0491 C6H7O+ 1 95.0491 -0.59
  102.0463 C8H6+ 1 102.0464 -0.82
  103.054 C8H7+ 1 103.0542 -2.63
  115.0542 C9H7+ 1 115.0542 0.14
  126.0462 C10H6+ 1 126.0464 -1.85
  127.0544 C10H7+ 1 127.0542 1.54
  128.0621 C10H8+ 1 128.0621 0.06
  139.0541 C11H7+ 1 139.0542 -0.77
  150.0462 C12H6+ 1 150.0464 -1.26
  151.0542 C12H7+ 1 151.0542 -0.33
  152.062 C12H8+ 1 152.0621 -0.31
  163.0542 C13H7+ 1 163.0542 -0.05
  164.062 C13H8+ 1 164.0621 -0.5
  165.0699 C13H9+ 1 165.0699 0.44
  169.0648 C12H9O+ 1 169.0648 -0.17
  176.062 C14H8+ 1 176.0621 -0.13
  177.0698 C14H9+ 1 177.0699 -0.55
  178.0777 C14H10+ 1 178.0777 -0.28
  189.0699 C15H9+ 1 189.0699 0.16
  226.0781 C18H10+ 1 226.0777 1.72
  239.0858 C19H11+ 1 239.0855 0.94
  252.0932 C20H12+ 1 252.0934 -0.75
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.0151 535077.4 154
  51.0229 2012333.2 581
  53.0386 363386.1 105
  63.023 582891.9 168
  65.0386 3457347 999
  75.023 423750.8 122
  77.0386 1749797 505
  78.0465 217174.3 62
  89.0384 480487.2 138
  91.0542 1038759.6 300
  94.0415 148039.2 42
  95.0491 1306008.5 377
  102.0463 516444.7 149
  103.054 91448.3 26
  115.0542 1637887.4 473
  126.0462 380621.5 109
  127.0544 217626.9 62
  128.0621 1092254.6 315
  139.0541 1104268.9 319
  150.0462 691768.1 199
  151.0542 614492.1 177
  152.062 2936566.2 848
  163.0542 1159074.6 334
  164.062 617825 178
  165.0699 1006530.4 290
  169.0648 1139396 329
  176.062 2530400.5 731
  177.0698 834762.8 241
  178.0777 910509.3 263
  189.0699 152838.6 44
  226.0781 121788.9 35
  239.0858 396695.5 114
  252.0932 171813.9 49
//