ACCESSION: MSBNK-Eawag-EQ01094353
RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03di-0921000000-37d2d2c9eb1d96176ce9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 0.35
  115.0552 C9H7- 1 115.0553 -0.77
  117.0345 C8H5O- 1 117.0346 -0.47
  120.0222 C7H4O2- 2 120.0217 4.75
  161.0245 C9H5O3- 1 161.0244 0.35
  174.0323 C10H6O3- 1 174.0322 0.6
  187.0401 C11H7O3- 1 187.0401 0.08
  207.082 C15H11O- 2 207.0815 2.42
  219.0817 C16H11O- 2 219.0815 0.66
  220.089 C16H12O- 1 220.0894 -1.7
  247.0766 C17H11O2- 2 247.0765 0.78
  251.0686 C14H10F3O- 2 251.0689 -1.23
  261.0924 C18H13O2- 2 261.0921 0.98
  262.1 C18H14O2- 2 262.0999 0.46
  275.0716 C18H11O3- 2 275.0714 0.72
  276.0788 C18H12O3- 1 276.0792 -1.43
  277.0498 C17H9O4- 1 277.0506 -3.09
  287.072 C19H11O3- 2 287.0714 2.28
  288.0792 C16H13FO4- 2 288.0803 -4.07
  291.0667 C18H11O4- 1 291.0663 1.36
  367.0975 C24H15O4- 1 367.0976 -0.26
  381.1133 C25H17O4- 1 381.1132 0.05
  382.121 C25H18O4- 1 382.1211 -0.07
  541.1609 C33H24F3O4- 1 541.1632 -4.31
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  93.0346 550514.5 31
  115.0552 150720.2 8
  117.0345 325950.8 18
  120.0222 74706.2 4
  161.0245 17452710 999
  174.0323 2661603.8 152
  187.0401 275292.9 15
  207.082 164472.4 9
  219.0817 1797278 102
  220.089 235589.6 13
  247.0766 145459.8 8
  251.0686 151068.8 8
  261.0924 325611.3 18
  262.1 326276.2 18
  275.0716 1729071.2 98
  276.0788 366164.7 20
  277.0498 124948 7
  287.072 722832.3 41
  288.0792 83285.6 4
  291.0667 780053.5 44
  367.0975 1260648 72
  381.1133 1406735.2 80
  382.121 1742698.8 99
  541.1609 110210.5 6
//