ACCESSION: MSBNK-Eawag-EQ01094414
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-475
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$SPLASH: splash10-004i-1900000000-8fb56a57dd897efe8f13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0334 C4H5O+ 1 69.0335 -1.16
77.0384 C6H5+ 1 77.0386 -1.98
79.0542 C6H7+ 1 79.0542 -0.46
91.0542 C7H7+ 1 91.0542 -0.74
95.0491 C6H7O+ 1 95.0491 -0.11
103.0541 C8H7+ 1 103.0542 -0.78
105.0698 C8H9+ 1 105.0699 -0.42
107.0491 C7H7O+ 1 107.0491 -0.57
115.0541 C9H7+ 1 115.0542 -0.92
117.0699 C9H9+ 1 117.0699 0.31
121.0283 C7H5O2+ 1 121.0284 -0.61
128.0619 C10H8+ 1 128.0621 -1.01
129.0697 C10H9+ 1 129.0699 -0.99
141.0698 C11H9+ 1 141.0699 -0.61
143.085 C11H11+ 1 143.0855 -3.66
152.0622 C12H8+ 1 152.0621 0.69
163.0383 C9H7O3+ 1 163.039 -4
165.0698 C13H9+ 1 165.0699 -0.49
166.078 C13H10+ 1 166.0777 1.56
167.0856 C13H11+ 1 167.0855 0.56
171.0803 C12H11O+ 1 171.0804 -0.58
175.0389 C10H7O3+ 1 175.039 -0.33
177.0694 C14H9+ 1 177.0699 -2.96
178.0776 C14H10+ 1 178.0777 -0.45
179.0854 C14H11+ 1 179.0855 -0.53
189.0553 C11H9O3+ 1 189.0546 3.45
228.0938 C18H12+ 1 228.0934 2
239.0854 C19H11+ 1 239.0855 -0.72
240.0924 C19H12+ 1 240.0934 -4
241.1009 C19H13+ 1 241.1012 -1.06
242.109 C19H14+ 1 242.109 -0.03
255.1158 C20H15+ 1 255.1168 -3.86
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
69.0334 60805.5 5
77.0384 352206.4 29
79.0542 1097391.1 92
91.0542 5011170 422
95.0491 510628.4 43
103.0541 1779910.8 150
105.0698 158480.4 13
107.0491 2251235 189
115.0541 512991.5 43
117.0699 196460.8 16
121.0283 1523151.9 128
128.0619 476065.4 40
129.0697 762663.1 64
141.0698 234342.7 19
143.085 98577.2 8
152.0622 118045 9
163.0383 115434.1 9
165.0698 7532719 635
166.078 594284.8 50
167.0856 579838.8 48
171.0803 128409.6 10
175.0389 1704564.5 143
177.0694 256969.5 21
178.0776 9571670 807
179.0854 11842750 999
189.0553 98071.2 8
228.0938 129544.5 10
239.0854 106054.5 8
240.0924 68150.7 5
241.1009 688229.4 58
242.109 678513 57
255.1158 192124.1 16
//
