ACCESSION: MSBNK-Eawag-EQ01094415
RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-004i-2900000000-f675014742017005a1e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.22
65.0385 C5H5+ 1 65.0386 -1.05
77.0385 C6H5+ 1 77.0386 -0.89
79.0542 C6H7+ 1 79.0542 -0.36
91.0542 C7H7+ 1 91.0542 -0.57
93.0333 C6H5O+ 1 93.0335 -2.58
95.0491 C6H7O+ 1 95.0491 -0.43
103.0542 C8H7+ 1 103.0542 -0.49
105.07 C8H9+ 1 105.0699 1.32
107.0491 C7H7O+ 1 107.0491 -0.28
115.0543 C9H7+ 1 115.0542 0.74
117.0701 C9H9+ 1 117.0699 1.68
121.0285 C7H5O2+ 1 121.0284 0.46
128.062 C10H8+ 1 128.0621 -0.53
129.0699 C10H9+ 1 129.0699 0.2
141.0699 C11H9+ 1 141.0699 0.36
152.0624 C12H8+ 1 152.0621 2.3
153.07 C12H9+ 1 153.0699 0.8
165.0698 C13H9+ 1 165.0699 -0.3
166.0778 C13H10+ 1 166.0777 0.64
175.0387 C10H7O3+ 1 175.039 -1.28
176.0618 C14H8+ 1 176.0621 -1.69
177.07 C14H9+ 1 177.0699 0.66
178.0777 C14H10+ 1 178.0777 -0.28
179.0855 C14H11+ 1 179.0855 -0.36
202.0775 C16H10+ 1 202.0777 -0.94
215.085 C17H11+ 1 215.0855 -2.49
228.0934 C18H12+ 1 228.0934 0.06
239.0858 C19H11+ 1 239.0855 0.94
240.0932 C19H12+ 1 240.0934 -0.51
241.1011 C19H13+ 1 241.1012 -0.3
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0385 137869.9 9
65.0385 551209.2 37
77.0385 1006764.2 68
79.0542 1780403.8 121
91.0542 5548389.5 377
93.0333 174397.3 11
95.0491 739905.2 50
103.0542 2097312.5 142
105.07 153004.6 10
107.0491 1623211 110
115.0543 590283.5 40
117.0701 150958.2 10
121.0285 1591571.6 108
128.062 814742.6 55
129.0699 315191.6 21
141.0699 337566.1 22
152.0624 283872.9 19
153.07 81160 5
165.0698 7860672.5 535
166.0778 453213.7 30
175.0387 448172.3 30
176.0618 151298.8 10
177.07 473601.1 32
178.0777 14674443 999
179.0855 4351789.5 296
202.0775 154536.7 10
215.085 193537.9 13
228.0934 117288.2 7
239.0858 212015.2 14
240.0932 124478.8 8
241.1011 1017218.3 69
//
