ACCESSION: MSBNK-Eawag-EQ01094309
RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-053r-9200000000-e23cb9d699a11be64282
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0292 C3H4F+ 1 59.0292 0.18
  62.0151 C5H2+ 1 62.0151 -0.2
  63.0229 C5H3+ 1 63.0229 -0.37
  64.0307 C5H4+ 1 64.0308 -1.49
  65.0385 C5H5+ 1 65.0386 -0.46
  74.0151 C6H2+ 1 74.0151 -0.09
  75.0041 C3HF2+ 1 75.0041 0.27
  75.0229 C6H3+ 1 75.0229 0.28
  77.0022 C5HO+ 1 77.0022 -0.18
  77.0385 C6H5+ 1 77.0386 -0.49
  78.0465 C6H6+ 1 78.0464 0.75
  81.0135 C5H2F+ 1 81.0135 0.12
  83.0291 C5H4F+ 1 83.0292 -0.14
  89.0385 C7H5+ 1 89.0386 -0.34
  90.0465 C7H6+ 1 90.0464 0.55
  91.0543 C7H7+ 1 91.0542 0.35
  93.0135 C6H2F+ 1 93.0135 0.1
  95.0491 C6H7O+ 1 95.0491 -0.03
  98.0151 C8H2+ 1 98.0151 -0.27
  99.0229 C8H3+ 1 99.0229 -0.32
  102.0464 C8H6+ 1 102.0464 -0.45
  107.0292 C7H4F+ 1 107.0292 0.05
  108.0373 C7H5F+ 1 108.037 3.39
  109.0448 C7H6F+ 1 109.0448 0.03
  113.0199 C6H3F2+ 1 113.0197 1.31
  115.054 C9H7+ 1 115.0542 -1.65
  119.0292 C8H4F+ 1 119.0292 0.79
  127.0541 C10H7+ 1 127.0542 -1.16
  128.0619 C10H8+ 1 128.0621 -1.13
  138.0275 C8H4F2+ 1 138.0276 -0.46
  152.0619 C12H8+ 1 152.0621 -1.01
  165.0696 C13H9+ 1 165.0699 -1.78
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.0292 607759.6 66
  62.0151 372154.8 40
  63.0229 2856691.8 311
  64.0307 220242.1 24
  65.0385 2199368.8 239
  74.0151 352832.2 38
  75.0041 191227 20
  75.0229 653756.7 71
  77.0022 224106.4 24
  77.0385 993371.4 108
  78.0465 138817.6 15
  81.0135 181659.5 19
  83.0291 9163839 999
  89.0385 3466394.5 377
  90.0465 456382.1 49
  91.0543 388984.7 42
  93.0135 570882.8 62
  95.0491 627396.8 68
  98.0151 1719972.1 187
  99.0229 2704354.8 294
  102.0464 354996.1 38
  107.0292 200120.2 21
  108.0373 100020.8 10
  109.0448 5975805 651
  113.0199 161243.9 17
  115.054 468806.5 51
  119.0292 245357.4 26
  127.0541 144072.6 15
  128.0619 557738.6 60
  138.0275 136759 14
  152.0619 238766.6 26
  165.0696 157230.2 17
//