ACCESSION: MSBNK-Eawag-EQ01130606
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-004l-5900000000-1cd25558f50d856844b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.11
55.0178 C3H3O+ 1 55.0178 -0.54
55.0543 C4H7+ 1 55.0542 0.63
59.049 C3H7O+ 1 59.0491 -1.92
65.0385 C5H5+ 1 65.0386 -0.75
67.0542 C5H7+ 1 67.0542 -0.24
69.0697 C5H9+ 1 69.0699 -2.43
77.0384 C6H5+ 1 77.0386 -2.22
79.0541 C6H7+ 1 79.0542 -1.3
81.0698 C6H9+ 1 81.0699 -0.71
83.0488 C5H7O+ 1 83.0491 -4.55
85.065 C5H9O+ 1 85.0648 2.16
91.0542 C7H7+ 1 91.0542 -0.54
93.0697 C7H9+ 1 93.0699 -1.97
95.0491 C6H7O+ 1 95.0491 -0.53
95.0856 C7H11+ 1 95.0855 0.99
103.0542 C8H7+ 1 103.0542 -0.22
105.0335 C7H5O+ 1 105.0335 0.51
105.0698 C8H9+ 1 105.0699 -0.95
107.0855 C8H11+ 1 107.0855 -0.36
109.0646 C7H9O+ 1 109.0648 -1.46
115.0542 C9H7+ 1 115.0542 -0.35
117.07 C9H9+ 1 117.0699 1.22
119.0854 C9H11+ 1 119.0855 -1.19
121.0649 C8H9O+ 1 121.0648 0.57
121.1009 C9H13+ 1 121.1012 -2.46
127.0542 C10H7+ 1 127.0542 0.04
128.062 C10H8+ 1 128.0621 -0.49
129.0702 C10H9+ 1 129.0699 2.12
141.0698 C11H9+ 1 141.0699 -0.54
143.0854 C11H11+ 1 143.0855 -0.97
145.065 C10H9O+ 1 145.0648 1.11
152.0619 C12H8+ 1 152.0621 -0.87
153.0699 C12H9+ 1 153.0699 0.34
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0385 428981.8 17
55.0178 359001.1 14
55.0543 1216795.2 50
59.049 643536.2 26
65.0385 1410058 58
67.0542 1049362.9 43
69.0697 471500.4 19
77.0384 1091368.5 45
79.0541 1454927.1 60
81.0698 1220192 50
83.0488 281474.9 11
85.065 186957.7 7
91.0542 15013088 626
93.0697 958029.4 39
95.0491 449827.8 18
95.0856 703624.2 29
103.0542 714499.6 29
105.0335 4352250 181
105.0698 2141195.5 89
107.0855 470117.5 19
109.0646 393535.9 16
115.0542 3195277.5 133
117.07 1444344 60
119.0854 940163.5 39
121.0649 529250 22
121.1009 559447.9 23
127.0542 1364383.9 56
128.062 23954022 999
129.0702 743816.1 31
141.0698 1456011.2 60
143.0854 1807770.6 75
145.065 724609.1 30
152.0619 635617.1 26
153.0699 493478.1 20
//
