ACCESSION: MSBNK-Eawag-EQ01094305
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 57-575
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 15.796 min
MS$FOCUSED_ION: BASE_PEAK 543.1776
MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778
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$SPLASH: splash10-0a4i-0900000000-0ae9c6234e792c6cfec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.48
77.0385 C6H5+ 1 77.0386 -0.49
79.0542 C6H7+ 1 79.0542 -0.36
91.0542 C7H7+ 1 91.0542 -0.41
95.0492 C6H7O+ 1 95.0491 0.62
103.0542 C8H7+ 1 103.0542 -0.41
107.0492 C7H7O+ 1 107.0491 0.29
109.0448 C7H6F+ 1 109.0448 -0.11
115.0541 C9H7+ 1 115.0542 -0.92
117.0702 C9H9+ 1 117.0699 2.79
121.0284 C7H5O2+ 1 121.0284 -0.04
128.0623 C10H8+ 1 128.0621 1.73
129.0699 C10H9+ 1 129.0699 0.55
139.0355 C8H5F2+ 1 139.0354 0.54
141.0697 C11H9+ 1 141.0699 -1.58
143.0852 C11H11+ 1 143.0855 -2.59
153.0699 C12H9+ 1 153.0699 0.3
159.0416 C8H6F3+ 1 159.0416 -0.17
163.0391 C9H7O3+ 1 163.039 0.96
165.0695 C13H9+ 1 165.0699 -2.52
167.0853 C13H11+ 1 167.0855 -1.54
171.0803 C12H11O+ 1 171.0804 -0.58
175.0391 C10H7O3+ 1 175.039 0.63
178.0777 C14H10+ 1 178.0777 0.06
202.0776 C16H10+ 1 202.0777 -0.56
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
65.0386 148777.6 4
77.0385 470676 13
79.0542 1447308.1 43
91.0542 3078960.5 91
95.0492 472143.1 14
103.0542 159586.5 4
107.0492 3385653 100
109.0448 5765159.5 171
115.0541 385136 11
117.0702 327979.7 9
121.0284 1691885.8 50
128.0623 745944 22
129.0699 800987.8 23
139.0355 612523.4 18
141.0697 244301.1 7
143.0852 201767.6 6
153.0699 251242.9 7
159.0416 33590180 999
163.0391 205318.6 6
165.0695 327991.2 9
167.0853 538717.8 16
171.0803 224014.6 6
175.0391 2171375.8 64
178.0777 209167.8 6
202.0776 88013.5 2
//
