ACCESSION: MSBNK-Eawag-EQ01094355
RECORD_TITLE: Flocoumafen; 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 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 75 % (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$SPLASH: splash10-02t9-1940000000-dcf76a0caa2ef992d9b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0267 C6H4O- 1 92.0268 -0.3
93.0346 C6H5O- 1 93.0346 -0.15
115.0555 C9H7- 1 115.0553 1.35
117.0346 C8H5O- 1 117.0346 0.12
119.0502 C8H7O- 1 119.0502 -0.36
133.0295 C8H5O2- 1 133.0295 -0.11
141.0711 C11H9- 1 141.071 1.21
143.0503 C10H7O- 1 143.0502 0.09
155.0504 C11H7O- 1 155.0502 1.33
161.0244 C9H5O3- 1 161.0244 -0.22
167.0502 C12H7O- 1 167.0502 -0.15
169.0653 C12H9O- 1 169.0659 -3.25
171.0453 C11H7O2- 1 171.0452 1.07
174.0321 C10H6O3- 1 174.0322 -0.8
187.0399 C11H7O3- 1 187.0401 -0.9
191.0868 C15H11- 2 191.0866 1.13
206.0742 C15H10O- 2 206.0737 2.57
207.0813 C15H11O- 1 207.0815 -1.04
217.0656 C16H9O- 1 217.0659 -1.47
219.0816 C16H11O- 2 219.0815 0.38
230.0734 C17H10O- 1 230.0737 -1.52
231.0826 C14H12FO2- 2 231.0827 -0.45
233.0971 C17H13O- 1 233.0972 -0.57
243.0814 C18H11O- 1 243.0815 -0.51
245.061 C17H9O2- 2 245.0608 0.97
245.0972 C18H13O- 2 245.0972 0.19
247.0763 C17H11O2- 1 247.0765 -0.64
261.092 C18H13O2- 2 261.0921 -0.42
275.0713 C18H11O3- 2 275.0714 -0.17
291.0668 C18H11O4- 1 291.0663 1.89
335.1092 C21H16FO3- 3 335.1089 0.81
337.1226 C24H17O2- 2 337.1234 -2.4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
92.0267 275955.7 34
93.0346 1953804.9 244
115.0555 397482.5 49
117.0346 7159951.5 897
119.0502 432757.3 54
133.0295 96418.2 12
141.0711 155297.8 19
143.0503 903357.2 113
155.0504 155564.3 19
161.0244 7968095.5 999
167.0502 347927.6 43
169.0653 223608.5 28
171.0453 455239.4 57
174.0321 93306.1 11
187.0399 201595 25
191.0868 70280.1 8
206.0742 121619 15
207.0813 384187.9 48
217.0656 240794.9 30
219.0816 2940804.8 368
230.0734 116935.7 14
231.0826 516513.8 64
233.0971 685591.6 85
243.0814 726102.2 91
245.061 202325.1 25
245.0972 442042.5 55
247.0763 684010.4 85
261.092 602869.3 75
275.0713 512369.4 64
291.0668 270619.6 33
335.1092 102384 12
337.1226 88135.4 11
//
