ACCESSION: MSBNK-Eawag-EQ01094308
RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0a4i-9700000000-e85592f9147a8840cc39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0292 C3H4F+ 1 59.0292 1.28
  62.0151 C5H2+ 1 62.0151 0.36
  63.0229 C5H3+ 1 63.0229 0.06
  64.0307 C5H4+ 1 64.0308 -0.3
  65.0386 C5H5+ 1 65.0386 0.24
  75.0231 C6H3+ 1 75.0229 1.81
  77.0021 C5HO+ 1 77.0022 -1.57
  77.0386 C6H5+ 1 77.0386 0.4
  79.0544 C6H7+ 1 79.0542 1.57
  83.0292 C5H4F+ 1 83.0292 0.13
  89.0386 C7H5+ 1 89.0386 0.34
  90.0465 C7H6+ 1 90.0464 0.89
  91.0543 C7H7+ 1 91.0542 0.35
  93.0137 C6H2F+ 1 93.0135 2.23
  93.0334 C6H5O+ 1 93.0335 -0.94
  95.0492 C6H7O+ 1 95.0491 0.54
  98.0151 C8H2+ 1 98.0151 0.19
  99.023 C8H3+ 1 99.0229 0.61
  102.0465 C8H6+ 1 102.0464 0.83
  107.0291 C7H4F+ 1 107.0292 -0.38
  109.0448 C7H6F+ 1 109.0448 0.38
  115.0541 C9H7+ 1 115.0542 -0.85
  119.0291 C8H4F+ 1 119.0292 -0.11
  121.0285 C7H5O2+ 1 121.0284 0.72
  127.0546 C10H7+ 1 127.0542 2.98
  128.062 C10H8+ 1 128.0621 -0.18
  133.0263 C6H4F3+ 1 133.026 2.48
  139.0356 C8H5F2+ 1 139.0354 1.64
  152.0621 C12H8+ 1 152.0621 0.29
  159.0417 C8H6F3+ 1 159.0416 0.5
  165.0699 C13H9+ 1 165.0699 0.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  59.0292 376350.7 23
  62.0151 109121.2 6
  63.0229 1108046 70
  64.0307 82259.6 5
  65.0386 2957098.5 187
  75.0231 451180.3 28
  77.0021 385823.2 24
  77.0386 1664198.5 105
  79.0544 285945.6 18
  83.0292 6947621 441
  89.0386 2793639.5 177
  90.0465 932016.7 59
  91.0543 1408371.6 89
  93.0137 347610.3 22
  93.0334 149467.9 9
  95.0492 1061067.4 67
  98.0151 582447.5 37
  99.023 2801870.8 178
  102.0465 133850.4 8
  107.0291 72391.4 4
  109.0448 15715525 999
  115.0541 673579.3 42
  119.0291 933079.4 59
  121.0285 186394.9 11
  127.0546 165185.6 10
  128.062 1100509.5 69
  133.0263 131984.4 8
  139.0356 149283.5 9
  152.0621 436909.6 27
  159.0417 316297 20
  165.0699 299312.8 19
//