ACCESSION: MSBNK-Eawag-EQ01094306
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575
AC$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$SPLASH: splash10-0a4i-1900000000-9f67335da350ea2f6797
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.58
  77.0385 C6H5+ 1 77.0386 -0.69
  79.0543 C6H7+ 1 79.0542 0.31
  83.0291 C5H4F+ 1 83.0292 -0.33
  91.0542 C7H7+ 1 91.0542 -0.16
  93.0333 C6H5O+ 1 93.0335 -2.01
  95.0491 C6H7O+ 1 95.0491 -0.35
  103.0541 C8H7+ 1 103.0542 -1.38
  107.0491 C7H7O+ 1 107.0491 -0.14
  109.0448 C7H6F+ 1 109.0448 0.03
  115.0543 C9H7+ 1 115.0542 0.41
  121.0285 C7H5O2+ 1 121.0284 0.97
  127.0542 C10H7+ 1 127.0542 -0.08
  128.062 C10H8+ 1 128.0621 -0.3
  129.0698 C10H9+ 1 129.0699 -0.28
  139.0354 C8H5F2+ 1 139.0354 0
  141.07 C11H9+ 1 141.0699 1.01
  145.0646 C10H9O+ 1 145.0648 -1.52
  152.0621 C12H8+ 1 152.0621 0.49
  153.07 C12H9+ 1 153.0699 0.9
  159.0416 C8H6F3+ 1 159.0416 0.02
  165.0702 C13H9+ 1 165.0699 1.73
  167.0856 C13H11+ 1 167.0855 0.38
  175.0395 C10H7O3+ 2 175.039 3.16
  178.0778 C14H10+ 1 178.0777 0.66
  202.0774 C16H10+ 1 202.0777 -1.54
  215.0853 C17H11+ 1 215.0855 -0.85
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.0385 570642.1 25
  77.0385 896124.1 40
  79.0543 1979381.8 90
  83.0291 158745.5 7
  91.0542 3064199.5 139
  93.0333 148726.9 6
  95.0491 788524.6 35
  103.0541 272489.7 12
  107.0491 2129107.2 96
  109.0448 14847302 675
  115.0543 561133.3 25
  121.0285 1798447.1 81
  127.0542 101817.2 4
  128.062 1037629.9 47
  129.0698 530330.2 24
  139.0354 1411033.1 64
  141.07 274972.6 12
  145.0646 100497 4
  152.0621 187496.2 8
  153.07 202434.1 9
  159.0416 21949402 999
  165.0702 481912 21
  167.0856 356579.1 16
  175.0395 408794.8 18
  178.0778 197667.6 8
  202.0774 105475.5 4
  215.0853 77535.5 3
//