ACCESSION: MSBNK-Eawag-EQ01094416
RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-00or-3900000000-7e14efea247ca5e60748
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.04
53.0387 C4H5+ 1 53.0386 1.44
65.0385 C5H5+ 1 65.0386 -0.46
77.0385 C6H5+ 1 77.0386 -0.49
79.0542 C6H7+ 1 79.0542 -0.65
91.0542 C7H7+ 1 91.0542 -0.66
93.0334 C6H5O+ 1 93.0335 -0.94
94.0414 C6H6O+ 1 94.0413 0.42
95.0491 C6H7O+ 1 95.0491 -0.59
102.0464 C8H6+ 1 102.0464 0.45
103.0542 C8H7+ 1 103.0542 -0.41
107.049 C7H7O+ 1 107.0491 -0.92
115.0542 C9H7+ 1 115.0542 -0.05
121.0282 C7H5O2+ 1 121.0284 -1.8
127.0541 C10H7+ 1 127.0542 -1.28
128.0621 C10H8+ 1 128.0621 0.42
129.0698 C10H9+ 1 129.0699 -0.63
139.0545 C11H7+ 1 139.0542 1.76
141.0703 C11H9+ 1 141.0699 2.74
151.0541 C12H7+ 1 151.0542 -0.53
152.0621 C12H8+ 1 152.0621 -0.01
153.0701 C12H9+ 1 153.0699 1.4
163.0545 C13H7+ 1 163.0542 1.73
164.0617 C13H8+ 1 164.0621 -1.9
165.0698 C13H9+ 1 165.0699 -0.21
166.077 C13H10+ 1 166.0777 -4.51
169.0648 C12H9O+ 1 169.0648 -0.08
176.062 C14H8+ 1 176.0621 -0.04
177.0697 C14H9+ 1 177.0699 -0.81
178.0776 C14H10+ 1 178.0777 -0.37
179.0853 C14H11+ 1 179.0855 -1.38
189.0693 C15H9+ 1 189.0699 -3.23
202.0778 C16H10+ 1 202.0777 0.72
215.0853 C17H11+ 1 215.0855 -1.28
226.0777 C18H10+ 1 226.0777 0.1
239.0854 C19H11+ 1 239.0855 -0.4
240.0932 C19H12+ 1 240.0934 -0.76
241.101 C19H13+ 1 241.1012 -0.8
253.1019 C20H13+ 1 253.1012 2.83
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
51.0229 405516.8 31
53.0387 449399.6 34
65.0385 2181824.8 167
77.0385 2279955 175
79.0542 914911.9 70
91.0542 4563364.5 351
93.0334 281387.8 21
94.0414 128699.6 9
95.0491 1804311.1 138
102.0464 146402.1 11
103.0542 1147727.1 88
107.049 217585.3 16
115.0542 964410.4 74
121.0282 696814.4 53
127.0541 171965.9 13
128.0621 1087133.8 83
129.0698 85824.3 6
139.0545 225865.8 17
141.0703 159926.3 12
151.0541 150359.8 11
152.0621 1790631.9 137
153.0701 175890.2 13
163.0545 106290 8
164.0617 525374.8 40
165.0698 6384580 491
166.077 119782.6 9
169.0648 203916.6 15
176.062 810230.8 62
177.0697 1075080.6 82
178.0776 12975341 999
179.0853 383027.8 29
189.0693 91624.3 7
202.0778 193737.8 14
215.0853 190334.4 14
226.0777 177013.1 13
239.0854 504768.8 38
240.0932 210304.7 16
241.101 660181.7 50
253.1019 65158.2 5
//
