ACCESSION: MSBNK-Eawag-EQ01130601
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11306

CH$NAME: Resmethrin
CH$NAME: (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₆O₃
CH$EXACT_MASS: 338.1882
CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
CH$IUPAC: InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3
CH$LINK: CAS 3690-58-2
CH$LINK: CHEBI 8811
CH$LINK: KEGG D08475
CH$LINK: PUBCHEM CID:5053
CH$LINK: INCHIKEY VEMKTZHHVJILDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4877

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-367
AC$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 15.698 min

MS$FOCUSED_ION: BASE_PEAK 339.1952
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1955
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$SPLASH: splash10-000i-0409000000-1498ce6cd337e38a37a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.04
  121.1013 C9H13+ 1 121.1012 0.75
  123.1166 C9H15+ 1 123.1168 -1.83
  141.091 C8H13O2+ 1 141.091 -0.29
  159.1168 C12H15+ 1 159.1168 0.13
  167.107 C10H15O2+ 1 167.1067 1.94
  171.0804 C12H11O+ 1 171.0804 -0.48
  173.0964 C12H13O+ 1 173.0961 1.96
  175.1474 C13H19+ 1 175.1481 -4.08
  181.122 C11H17O2+ 1 181.1223 -1.96
  185.0962 C13H13O+ 1 185.0961 0.64
  199.1115 C14H15O+ 1 199.1117 -1.34
  225.1276 C16H17O+ 1 225.1274 0.97
  293.1898 C21H25O+ 1 293.19 -0.64
  321.1851 C22H25O2+ 1 321.1849 0.58
  339.1955 C22H27O3+ 1 339.1955 -0.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0542 534601.3 7
  121.1013 600947.1 8
  123.1166 425920.3 6
  141.091 465211.4 6
  159.1168 275486.6 4
  167.107 1838004.6 27
  171.0804 25477400 380
  173.0964 212959 3
  175.1474 677930.6 10
  181.122 1102404.9 16
  185.0962 475573.9 7
  199.1115 812785.4 12
  225.1276 1501472.2 22
  293.1898 4170569.2 62
  321.1851 4307200 64
  339.1955 66956188 999
//