ACCESSION: MSBNK-Eawag-EQ01130609
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0gdl-9400000000-3e8ee75f2cfb259a2042
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.77
  51.0229 C4H3+ 1 51.0229 -0.35
  53.0385 C4H5+ 1 53.0386 -1.25
  55.0543 C4H7+ 1 55.0542 1.11
  63.0229 C5H3+ 1 63.0229 -0.08
  65.0386 C5H5+ 1 65.0386 -0.16
  75.0229 C6H3+ 1 75.0229 -0.25
  77.0386 C6H5+ 1 77.0386 -0.34
  78.0464 C6H6+ 1 78.0464 0.59
  79.0543 C6H7+ 1 79.0542 0.53
  89.0386 C7H5+ 1 89.0386 -0.26
  91.0542 C7H7+ 1 91.0542 -0.21
  94.0414 C6H6O+ 1 94.0413 0.83
  95.0491 C6H7O+ 1 95.0491 -0.37
  102.0463 C8H6+ 1 102.0464 -0.69
  115.0541 C9H7+ 1 115.0542 -0.75
  126.0465 C10H6+ 1 126.0464 0.4
  127.0541 C10H7+ 1 127.0542 -0.68
  128.062 C10H8+ 1 128.0621 -0.73
  141.0701 C11H9+ 1 141.0699 1.3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0152 381753.6 45
  51.0229 2205851 260
  53.0385 1050195.4 123
  55.0543 229535.6 27
  63.0229 1251638.2 147
  65.0386 8463290 999
  75.0229 468656.2 55
  77.0386 2684825.8 316
  78.0464 2141078.2 252
  79.0543 644440.5 76
  89.0386 877662 103
  91.0542 6320568.5 746
  94.0414 350694.5 41
  95.0491 765250.2 90
  102.0463 3361778.8 396
  115.0541 3204214 378
  126.0465 767538.1 90
  127.0541 993517.5 117
  128.062 4300909 507
  141.0701 298084.5 35
//