ACCESSION: MSBNK-Eawag-EQ01130607
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-004l-8900000000-7e7510268c0f807434c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.09
53.0386 C4H5+ 1 53.0386 -0.31
55.0542 C4H7+ 1 55.0542 -0.83
59.0492 C3H7O+ 1 59.0491 0.47
65.0386 C5H5+ 1 65.0386 -0.28
67.0541 C5H7+ 1 67.0542 -1.72
77.0386 C6H5+ 1 77.0386 -0.34
78.0465 C6H6+ 1 78.0464 1.47
79.0542 C6H7+ 1 79.0542 -0.15
81.07 C6H9+ 1 81.0699 1.08
91.0542 C7H7+ 1 91.0542 -0.29
93.0698 C7H9+ 1 93.0699 -0.33
95.0491 C6H7O+ 1 95.0491 -0.93
102.0464 C8H6+ 1 102.0464 -0.24
103.0542 C8H7+ 1 103.0542 -0.15
105.0699 C8H9+ 1 105.0699 -0.22
115.0543 C9H7+ 1 115.0542 0.32
117.0701 C9H9+ 1 117.0699 2.26
119.0855 C9H11+ 1 119.0855 -0.49
127.0542 C10H7+ 1 127.0542 -0.2
128.062 C10H8+ 1 128.0621 -0.13
129.0697 C10H9+ 1 129.0699 -1.19
141.0696 C11H9+ 1 141.0699 -2.16
145.0647 C10H9O+ 1 145.0648 -0.58
152.0623 C12H8+ 1 152.0621 1.94
165.0695 C13H9+ 1 165.0699 -2.45
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
51.0229 192669 9
53.0386 1111441 57
55.0542 1003141.9 51
59.0492 570507.1 29
65.0386 3552050.5 182
67.0541 969822.9 49
77.0386 2710318.2 139
78.0465 278899.2 14
79.0542 2006674 103
81.07 484714.4 24
91.0542 15671853 805
93.0698 419558.4 21
95.0491 843344.4 43
102.0464 602929.4 31
103.0542 837747.8 43
105.0699 938131.8 48
115.0543 4170819.2 214
117.0701 796377.5 40
119.0855 337392.2 17
127.0542 1770811.9 91
128.062 19429414 999
129.0697 455162.3 23
141.0696 1322897.6 68
145.0647 392977.7 20
152.0623 882791.8 45
165.0695 238319.7 12
//
