ACCESSION: MSBNK-Eawag-EQ01094417
RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00or-5900000000-94dfd133bec39718a1a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.92
  51.0229 C4H3+ 1 51.0229 -0.52
  53.0386 C4H5+ 1 53.0386 1.37
  63.0229 C5H3+ 1 63.0229 -0.49
  65.0386 C5H5+ 1 65.0386 -0.34
  75.0229 C6H3+ 1 75.0229 -0.03
  77.0385 C6H5+ 1 77.0386 -0.49
  78.0465 C6H6+ 1 78.0464 1.53
  79.0544 C6H7+ 1 79.0542 2.05
  89.0387 C7H5+ 1 89.0386 1.89
  91.0542 C7H7+ 1 91.0542 -0.24
  93.0334 C6H5O+ 1 93.0335 -0.45
  94.0412 C6H6O+ 1 94.0413 -1.45
  95.0492 C6H7O+ 1 95.0491 0.46
  102.0465 C8H6+ 1 102.0464 0.75
  103.0543 C8H7+ 1 103.0542 1.07
  115.0542 C9H7+ 1 115.0542 -0.19
  121.0288 C7H5O2+ 1 121.0284 2.92
  126.0469 C10H6+ 1 126.0464 3.72
  127.0542 C10H7+ 1 127.0542 -0.2
  128.062 C10H8+ 1 128.0621 -0.06
  139.0544 C11H7+ 1 139.0542 1.21
  141.0697 C11H9+ 1 141.0699 -1.37
  145.0651 C10H9O+ 1 145.0648 1.95
  150.0464 C12H6+ 1 150.0464 0.06
  151.0541 C12H7+ 1 151.0542 -0.73
  152.062 C12H8+ 1 152.0621 -0.31
  153.0696 C12H9+ 1 153.0699 -1.49
  163.0542 C13H7+ 1 163.0542 -0.05
  164.0621 C13H8+ 1 164.0621 0.24
  165.0699 C13H9+ 1 165.0699 0.07
  168.0569 C12H8O+ 1 168.057 -0.55
  169.065 C12H9O+ 1 169.0648 1.18
  176.0621 C14H8+ 1 176.0621 0.39
  177.0697 C14H9+ 1 177.0699 -0.72
  178.0777 C14H10+ 1 178.0777 -0.2
  189.0699 C15H9+ 1 189.0699 0.24
  202.0781 C16H10+ 1 202.0777 2.16
  215.0856 C17H11+ 1 215.0855 0.49
  239.0859 C19H11+ 1 239.0855 1.39
  252.0938 C20H12+ 1 252.0934 1.61
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0152 111364.2 23
  51.0229 1352542.4 291
  53.0386 379455 81
  63.0229 221631.8 47
  65.0386 3769597.8 811
  75.0229 155969 33
  77.0385 2822055.5 607
  78.0465 71359.7 15
  79.0544 246595.5 53
  89.0387 245810.2 52
  91.0542 2576940 554
  93.0334 133324.1 28
  94.0412 138007 29
  95.0492 1699976 365
  102.0465 257729.5 55
  103.0543 314037.7 67
  115.0542 1665250.6 358
  121.0288 182766 39
  126.0469 161389.8 34
  127.0542 224079.2 48
  128.062 1310073.9 281
  139.0544 735692.1 158
  141.0697 100436.4 21
  145.0651 109293.3 23
  150.0464 202494.6 43
  151.0541 614315.2 132
  152.062 3902275.8 839
  153.0696 91972.9 19
  163.0542 665723.4 143
  164.0621 1057377 227
  165.0699 3107406 668
  168.0569 114070.4 24
  169.065 550606.2 118
  176.0621 2432152.5 523
  177.0697 1788121.6 384
  178.0777 4642531.5 999
  189.0699 177201.1 38
  202.0781 158583.4 34
  215.0856 157850.2 33
  239.0859 808652.2 174
  252.0938 197656.8 42
//