ACCESSION: MSBNK-Eawag-EQ01094307
RECORD_TITLE: Flocoumafen; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-71634a35a4ad61a15bfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.37
  65.0386 C5H5+ 1 65.0386 0.48
  75.0229 C6H3+ 1 75.0229 0.08
  77.0022 C5HO+ 1 77.0022 0.61
  77.0386 C6H5+ 1 77.0386 0.7
  79.0542 C6H7+ 1 79.0542 -0.17
  83.0292 C5H4F+ 1 83.0292 0.04
  89.0386 C7H5+ 1 89.0386 0.09
  90.0465 C7H6+ 1 90.0464 1.32
  91.0543 C7H7+ 1 91.0542 0.35
  93.0336 C6H5O+ 1 93.0335 1.6
  94.0413 C6H6O+ 1 94.0413 -0.48
  95.0492 C6H7O+ 1 95.0491 0.86
  99.0229 C8H3+ 1 99.0229 -0.16
  107.0493 C7H7O+ 1 107.0491 1.22
  109.0448 C7H6F+ 1 109.0448 0.17
  115.0543 C9H7+ 1 115.0542 0.34
  119.0291 C8H4F+ 1 119.0292 -0.11
  121.0288 C7H5O2+ 1 121.0284 3.05
  128.0621 C10H8+ 1 128.0621 0.06
  129.0698 C10H9+ 1 129.0699 -0.39
  137.0397 C8H6FO+ 1 137.0397 -0.35
  139.0354 C8H5F2+ 1 139.0354 0.44
  141.0699 C11H9+ 1 141.0699 0.15
  152.0619 C12H8+ 1 152.0621 -0.81
  159.0417 C8H6F3+ 1 159.0416 0.41
  165.07 C13H9+ 1 165.0699 0.62
  178.0775 C14H10+ 1 178.0777 -0.97
  202.0777 C16H10+ 1 202.0777 0.12
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  63.0229 184110.5 7
  65.0386 1935111.9 78
  75.0229 158654.6 6
  77.0022 237680.7 9
  77.0386 1736988 70
  79.0542 1064707.1 43
  83.0292 1795927.1 72
  89.0386 898610.3 36
  90.0465 740934.4 30
  91.0543 2452982.8 99
  93.0336 312627.8 12
  94.0413 105611.6 4
  95.0492 1253107 50
  99.0229 1020555.2 41
  107.0493 307903.1 12
  109.0448 24588294 999
  115.0543 661947.6 26
  119.0291 1104345.4 44
  121.0288 912146.9 37
  128.0621 1364508.1 55
  129.0698 109382.1 4
  137.0397 150904.8 6
  139.0354 1067269 43
  141.0699 155376.8 6
  152.0619 381931.2 15
  159.0417 4217906.5 171
  165.07 530485.8 21
  178.0775 147392.6 5
  202.0777 178282.7 7
//