ACCESSION: MSBNK-Eawag-EQ01130604
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-002f-3900000000-2767ba2de88c958f59e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.49
  57.07 C4H9+ 1 57.0699 1.5
  59.0492 C3H7O+ 1 59.0491 0.98
  65.0385 C5H5+ 1 65.0386 -1.45
  67.0542 C5H7+ 1 67.0542 -0.12
  69.0699 C5H9+ 1 69.0699 0.11
  79.0543 C6H7+ 1 79.0542 0.82
  81.0698 C6H9+ 1 81.0699 -1.27
  83.0491 C5H7O+ 1 83.0491 -0.97
  85.0647 C5H9O+ 1 85.0648 -1.51
  91.0542 C7H7+ 1 91.0542 -0.54
  93.0697 C7H9+ 1 93.0699 -1.89
  95.049 C6H7O+ 1 95.0491 -1.65
  95.0855 C7H11+ 1 95.0855 -0.21
  97.0648 C6H9O+ 1 97.0648 -0.24
  103.0543 C8H7+ 1 103.0542 1.03
  105.0334 C7H5O+ 1 105.0335 -0.94
  105.0698 C8H9+ 1 105.0699 -1.1
  107.049 C7H7O+ 1 107.0491 -1.56
  107.0854 C8H11+ 1 107.0855 -1.29
  109.0646 C7H9O+ 1 109.0648 -1.32
  115.0541 C9H7+ 1 115.0542 -1.41
  117.0698 C9H9+ 1 117.0699 -0.28
  119.0856 C9H11+ 1 119.0855 0.98
  121.0648 C8H9O+ 1 121.0648 -0.18
  121.1011 C9H13+ 1 121.1012 -0.32
  128.062 C10H8+ 1 128.0621 -0.49
  129.0699 C10H9+ 1 129.0699 0.23
  131.0856 C10H11+ 1 131.0855 0.59
  133.1014 C10H13+ 1 133.1012 1.74
  135.0807 C9H11O+ 1 135.0804 1.68
  135.1168 C10H15+ 1 135.1168 0.03
  139.1118 C9H15O+ 1 139.1117 0.42
  141.07 C11H9+ 1 141.0699 0.54
  142.0783 C11H10+ 1 142.0777 4.51
  143.0854 C11H11+ 1 143.0855 -0.54
  145.0647 C10H9O+ 1 145.0648 -0.37
  147.0806 C10H11O+ 1 147.0804 1.31
  149.0961 C10H13O+ 1 149.0961 0.08
  153.0698 C12H9+ 1 153.0699 -0.45
  155.0853 C12H11+ 1 155.0855 -1.7
  159.0806 C11H11O+ 1 159.0804 0.86
  159.1171 C12H15+ 1 159.1168 1.76
  171.0804 C12H11O+ 1 171.0804 -0.12
  173.1328 C13H17+ 1 173.1325 1.64
  199.1118 C14H15O+ 1 199.1117 0.12
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0543 1050874.1 57
  57.07 259303.9 14
  59.0492 670674.5 36
  65.0385 346720 18
  67.0542 989625.3 54
  69.0699 943462.2 51
  79.0543 730152.9 39
  81.0698 1762725 96
  83.0491 568347.7 31
  85.0647 369776.7 20
  91.0542 12620082 691
  93.0697 1529218.9 83
  95.049 479854.7 26
  95.0855 1641233.4 89
  97.0648 437380 23
  103.0543 334583.7 18
  105.0334 7851512.5 430
  105.0698 1619795.4 88
  107.049 228706.9 12
  107.0854 1234237 67
  109.0646 1083949.1 59
  115.0541 2600449 142
  117.0698 1534070.8 84
  119.0856 1246647.9 68
  121.0648 1304823.5 71
  121.1011 3290272.8 180
  128.062 15743250 862
  129.0699 618973.9 33
  131.0856 602764.9 33
  133.1014 490150 26
  135.0807 635147.7 34
  135.1168 522827.8 28
  139.1118 413406.3 22
  141.07 1110678.8 60
  142.0783 191858.4 10
  143.0854 18238110 999
  145.0647 378933.5 20
  147.0806 494189.4 27
  149.0961 768731.9 42
  153.0698 964383.2 52
  155.0853 442748.6 24
  159.0806 662340.7 36
  159.1171 506513.2 27
  171.0804 4337792 237
  173.1328 197813.9 10
  199.1118 537567.6 29
//