ACCESSION: MSBNK-Eawag-EQ01094354
RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 60%; 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 10943
CH$NAME: Flocoumafen
CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H25F3O4
CH$EXACT_MASS: 542.1705
CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F
CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2
CH$LINK: CAS
90035-08-8
CH$LINK: CHEBI
81894
CH$LINK: KEGG
C18696
CH$LINK: PUBCHEM
CID:54698175
CH$LINK: INCHIKEY
KKBGNYHHEIAGOH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10469214
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573
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 15.818 min
MS$FOCUSED_ION: BASE_PEAK 541.1631
MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632
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$SPLASH: splash10-03di-0950000000-515ae5db7b84afa6e259
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0269 C6H4O- 1 92.0268 1.86
93.0346 C6H5O- 1 93.0346 0.59
115.0553 C9H7- 1 115.0553 -0.44
117.0347 C8H5O- 1 117.0346 0.57
119.0503 C8H7O- 1 119.0502 0.47
120.0217 C7H4O2- 1 120.0217 -0.01
133.0295 C8H5O2- 1 133.0295 -0.34
135.0454 C8H7O2- 1 135.0452 1.6
143.0499 C10H7O- 1 143.0502 -2.37
161.0244 C9H5O3- 1 161.0244 0.07
169.0658 C12H9O- 1 169.0659 -0.63
171.0451 C11H7O2- 1 171.0452 -0.18
174.0322 C10H6O3- 1 174.0322 -0.01
187.0395 C11H7O3- 1 187.0401 -2.94
207.0813 C15H11O- 1 207.0815 -1.34
219.0816 C16H11O- 2 219.0815 0.45
231.0827 C14H12FO2- 2 231.0827 0.08
233.0972 C17H13O- 1 233.0972 -0.11
243.0813 C18H11O- 1 243.0815 -1.14
245.0609 C17H9O2- 2 245.0608 0.22
245.0971 C18H13O- 1 245.0972 -0.44
246.0685 C17H10O2- 1 246.0686 -0.46
247.0767 C17H11O2- 2 247.0765 0.85
261.0922 C18H13O2- 2 261.0921 0.28
275.0714 C18H11O3- 2 275.0714 0.27
287.0716 C19H11O3- 2 287.0714 0.68
289.0872 C19H13O3- 2 289.087 0.48
291.0666 C18H11O4- 1 291.0663 1.05
337.1237 C24H17O2- 2 337.1234 0.95
339.1018 C23H15O3- 2 339.1027 -2.44
367.0983 C24H15O4- 1 367.0976 1.91
381.1131 C25H17O4- 1 381.1132 -0.43
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
92.0269 162582.3 11
93.0346 1275033.1 88
115.0553 266915.6 18
117.0347 2510870.2 173
119.0503 328239.4 22
120.0217 51638.1 3
133.0295 67596.3 4
135.0454 111388.8 7
143.0499 362041.2 25
161.0244 14456117 999
169.0658 109552.5 7
171.0451 101607.4 7
174.0322 696176.4 48
187.0395 343659.5 23
207.0813 341513.3 23
219.0816 2557006 176
231.0827 287373 19
233.0972 345282.3 23
243.0813 346884.1 23
245.0609 241618.6 16
245.0971 496475.7 34
246.0685 78961.5 5
247.0767 635571.1 43
261.0922 899439.6 62
275.0714 1310976 90
287.0716 867767.1 59
289.0872 1885306 130
291.0666 799007.4 55
337.1237 167263.5 11
339.1018 183929.1 12
367.0983 511222.7 35
381.1131 803473.3 55
//
