ACCESSION: MSBNK-Eawag-EQ01130603
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-006x-1900000000-2224eaba9ffd7c57c1ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.9
  59.0491 C3H7O+ 1 59.0491 -0.12
  67.0542 C5H7+ 1 67.0542 0.22
  69.0701 C5H9+ 1 69.0699 2.76
  81.07 C6H9+ 1 81.0699 0.99
  83.049 C5H7O+ 1 83.0491 -1.52
  85.0646 C5H9O+ 1 85.0648 -2.14
  91.0542 C7H7+ 1 91.0542 -0.29
  93.07 C7H9+ 1 93.0699 1.39
  95.0856 C7H11+ 1 95.0855 0.35
  105.0335 C7H5O+ 1 105.0335 -0.07
  105.0702 C8H9+ 1 105.0699 2.97
  107.0857 C8H11+ 1 107.0855 1.99
  109.0647 C7H9O+ 1 109.0648 -1.04
  115.0543 C9H7+ 1 115.0542 0.51
  117.0698 C9H9+ 1 117.0699 -0.28
  119.0858 C9H11+ 1 119.0855 2.26
  121.0651 C8H9O+ 1 121.0648 2.15
  121.1011 C9H13+ 1 121.1012 -1.01
  123.1168 C9H15+ 1 123.1168 -0.04
  125.0595 C7H9O2+ 1 125.0597 -1.65
  128.062 C10H8+ 1 128.0621 -0.13
  129.0698 C10H9+ 1 129.0699 -0.36
  133.1014 C10H13+ 1 133.1012 1.62
  135.0806 C9H11O+ 1 135.0804 0.89
  135.1168 C10H15+ 1 135.1168 -0.08
  139.1116 C9H15O+ 1 139.1117 -0.79
  141.0701 C11H9+ 1 141.0699 1.41
  141.0913 C8H13O2+ 1 141.091 1.87
  143.0855 C11H11+ 1 143.0855 -0.43
  147.0807 C10H11O+ 1 147.0804 1.72
  149.0963 C10H13O+ 1 149.0961 1.72
  153.0701 C12H9+ 1 153.0699 1.74
  157.1011 C12H13+ 1 157.1012 -0.77
  159.0811 C11H11O+ 1 159.0804 4.31
  161.0964 C11H13O+ 1 161.0961 2.2
  161.1318 C12H17+ 1 161.1325 -4.38
  171.0804 C12H11O+ 1 171.0804 -0.3
  173.0969 C12H13O+ 1 173.0961 4.69
  173.1327 C13H17+ 1 173.1325 1.2
  175.1481 C13H19+ 1 175.1481 -0.25
  185.0953 C13H13O+ 1 185.0961 -4.14
  197.1322 C15H17+ 1 197.1325 -1.58
  199.1121 C14H15O+ 1 199.1117 1.96
  203.1427 C14H19O+ 1 203.143 -1.78
  225.1272 C16H17O+ 1 225.1274 -0.79
  233.1324 C18H17+ 1 233.1325 -0.53
  237.1266 C17H17O+ 1 237.1274 -3.28
  239.1433 C17H19O+ 1 239.143 1.11
  247.1339 C15H19O3+ 1 247.1329 4.2
  251.144 C18H19O+ 1 251.143 3.92
  293.1899 C21H25O+ 1 293.19 -0.43
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.0543 463272.7 25
  59.0491 420493.3 23
  67.0542 225067 12
  69.0701 491035.9 26
  81.07 1038785.8 56
  83.049 427752.2 23
  85.0646 265094.1 14
  91.0542 8195962.5 449
  93.07 664502.9 36
  95.0856 1246950.6 68
  105.0335 3319792.5 182
  105.0702 484426.3 26
  107.0857 863097.8 47
  109.0647 356524.9 19
  115.0543 829669.8 45
  117.0698 1091216.8 59
  119.0858 559791.8 30
  121.0651 997037.6 54
  121.1011 4169251.8 228
  123.1168 918612.2 50
  125.0595 240327.8 13
  128.062 3571966.2 195
  129.0698 416951.5 22
  133.1014 349946.6 19
  135.0806 531900.9 29
  135.1168 1038910.6 56
  139.1116 684360.1 37
  141.0701 345277 18
  141.0913 235116.5 12
  143.0855 18221238 999
  147.0807 411788.4 22
  149.0963 2015216.5 110
  153.0701 503129.9 27
  157.1011 307737.7 16
  159.0811 282110.2 15
  161.0964 399931.6 21
  161.1318 230114.5 12
  171.0804 14920924 818
  173.0969 182869.3 10
  173.1327 439740.3 24
  175.1481 459775.4 25
  185.0953 388448.6 21
  197.1322 640529.4 35
  199.1121 1050111.5 57
  203.1427 333921 18
  225.1272 624302 34
  233.1324 222753.6 12
  237.1266 391926 21
  239.1433 426760.1 23
  247.1339 262909.8 14
  251.144 479585.9 26
  293.1899 544341.4 29
//