ACCESSION: MSBNK-Eawag-EQ01130605
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-004l-3900000000-3aa8526f3e893180b6f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.41
55.0543 C4H7+ 1 55.0542 0.9
59.0491 C3H7O+ 1 59.0491 0.01
65.0385 C5H5+ 1 65.0386 -1.68
67.0542 C5H7+ 1 67.0542 0.22
69.0333 C4H5O+ 1 69.0335 -2.31
69.0697 C5H9+ 1 69.0699 -1.88
77.0385 C6H5+ 1 77.0386 -1.33
79.0543 C6H7+ 1 79.0542 0.72
81.07 C6H9+ 1 81.0699 0.99
83.0491 C5H7O+ 1 83.0491 -0.14
85.0646 C5H9O+ 1 85.0648 -1.87
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.08
95.0492 C6H7O+ 1 95.0491 0.6
95.0855 C7H11+ 1 95.0855 -0.21
103.0541 C8H7+ 1 103.0542 -0.89
105.0334 C7H5O+ 1 105.0335 -0.43
105.0699 C8H9+ 1 105.0699 0.36
107.0854 C8H11+ 1 107.0855 -1.29
115.0542 C9H7+ 1 115.0542 -0.48
117.0698 C9H9+ 1 117.0699 -1.06
119.0856 C9H11+ 1 119.0855 0.47
121.0647 C8H9O+ 1 121.0648 -0.44
121.1009 C9H13+ 1 121.1012 -1.89
127.0541 C10H7+ 1 127.0542 -0.98
128.062 C10H8+ 1 128.0621 -0.37
129.0698 C10H9+ 1 129.0699 -0.24
131.0856 C10H11+ 1 131.0855 0.94
133.0648 C9H9O+ 1 133.0648 0.2
133.1009 C10H13+ 1 133.1012 -2.39
135.0802 C9H11O+ 1 135.0804 -1.6
141.07 C11H9+ 1 141.0699 1.19
142.0776 C11H10+ 1 142.0777 -0.65
143.0855 C11H11+ 1 143.0855 -0.43
145.0646 C10H9O+ 1 145.0648 -1.21
147.0803 C10H11O+ 1 147.0804 -0.66
152.0623 C12H8+ 1 152.0621 1.44
153.0696 C12H9+ 1 153.0699 -2.05
155.0855 C12H11+ 1 155.0855 -0.22
159.0803 C11H11O+ 1 159.0804 -1.06
159.1173 C12H15+ 1 159.1168 2.91
171.0803 C12H11O+ 1 171.0804 -0.66
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
53.0386 232915.1 8
55.0543 1315058.9 46
59.0491 778909.4 27
65.0385 1138051.4 40
67.0542 942687.7 33
69.0333 280116.1 9
69.0697 643728.7 22
77.0385 727284.5 25
79.0543 1808449.4 63
81.07 1692938.9 59
83.0491 482500.6 16
85.0646 525849.7 18
91.0542 16093714 566
93.0699 1745914.1 61
95.0492 500755.5 17
95.0855 1591303.5 55
103.0541 766182.2 26
105.0334 7576360 266
105.0699 2831762.5 99
107.0854 1158911.6 40
115.0542 4184052 147
117.0698 1984174.9 69
119.0856 1418642.8 49
121.0647 1101508.6 38
121.1009 1851022.1 65
127.0541 1154367.8 40
128.062 28397636 999
129.0698 828722.8 29
131.0856 784604.3 27
133.0648 297671.3 10
133.1009 331707.6 11
135.0802 466724.3 16
141.07 1894982.8 66
142.0776 746634.7 26
143.0855 7888569 277
145.0646 826129.9 29
147.0803 347050 12
152.0623 736467.2 25
153.0696 1033239.2 36
155.0855 373382.5 13
159.0803 412809.1 14
159.1173 251724.6 8
171.0803 970468.8 34
//
