ACCESSION: MSBNK-Eawag-EQ01094356
RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-1920000000-607ad2af0c88b16710d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0269 C6H4O- 1 92.0268 1.61
  93.0346 C6H5O- 1 93.0346 0.26
  115.0553 C9H7- 1 115.0553 -0.37
  117.0346 C8H5O- 1 117.0346 0.31
  119.0502 C8H7O- 1 119.0502 -0.3
  133.0294 C8H5O2- 1 133.0295 -0.69
  141.0712 C11H9- 1 141.071 1.32
  143.0502 C10H7O- 1 143.0502 -0.23
  155.0504 C11H7O- 1 155.0502 1.33
  161.0244 C9H5O3- 1 161.0244 -0.12
  167.0502 C12H7O- 1 167.0502 -0.06
  171.0453 C11H7O2- 1 171.0452 1.07
  206.0737 C15H10O- 1 206.0737 0.05
  207.0813 C15H11O- 1 207.0815 -1.19
  219.0815 C16H11O- 1 219.0815 -0.04
  233.0973 C17H13O- 2 233.0972 0.28
  243.0815 C18H11O- 2 243.0815 -0.07
  245.06 C17H9O2- 1 245.0608 -3.14
  246.0685 C17H10O2- 1 246.0686 -0.4
  247.0762 C17H11O2- 1 247.0765 -1.13
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  92.0269 278376.1 29
  93.0346 2295258.5 243
  115.0553 645317.6 68
  117.0346 9431201 999
  119.0502 488803.4 51
  133.0294 46771.2 4
  141.0712 162307 17
  143.0502 1120358 118
  155.0504 205058.8 21
  161.0244 2846458.8 301
  167.0502 455749.1 48
  171.0453 615790.6 65
  206.0737 208529.7 22
  207.0813 305922.8 32
  219.0815 2161886 228
  233.0973 410948.4 43
  243.0815 447232.4 47
  245.06 108590.1 11
  246.0685 126441.7 13
  247.0762 282948.8 29
//