ACCESSION: MSBNK-Eawag-EQ01130608
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-00ou-9600000000-c0c8f847b7f6ceee37eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.25
51.0229 C4H3+ 1 51.0229 0.18
53.0386 C4H5+ 1 53.0386 0.7
55.018 C3H3O+ 1 55.0178 3.56
55.0542 C4H7+ 1 55.0542 0.14
59.0493 C3H7O+ 1 59.0491 2.86
63.023 C5H3+ 1 63.0229 0.4
65.0386 C5H5+ 1 65.0386 -0.39
67.054 C5H7+ 1 67.0542 -2.86
75.0229 C6H3+ 1 75.0229 -0.45
77.0385 C6H5+ 1 77.0386 -0.54
78.0464 C6H6+ 1 78.0464 -0.39
79.0543 C6H7+ 1 79.0542 1.3
89.0388 C7H5+ 1 89.0386 2.39
91.0542 C7H7+ 1 91.0542 0.04
94.0414 C6H6O+ 1 94.0413 0.42
95.0491 C6H7O+ 1 95.0491 -0.69
102.0465 C8H6+ 1 102.0464 0.73
103.0542 C8H7+ 1 103.0542 -0.08
105.07 C8H9+ 1 105.0699 1.52
115.0543 C9H7+ 1 115.0542 0.58
126.0467 C10H6+ 1 126.0464 2.52
127.0542 C10H7+ 1 127.0542 -0.38
128.0621 C10H8+ 1 128.0621 -0.01
129.0702 C10H9+ 1 129.0699 2.12
141.0701 C11H9+ 1 141.0699 1.73
145.0646 C10H9O+ 1 145.0648 -1.31
152.0626 C12H8+ 1 152.0621 3.55
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0151 263560 22
51.0229 1229358 102
53.0386 1277061.2 106
55.018 176451.4 14
55.0542 533223.4 44
59.0493 332430.5 27
63.023 414036.4 34
65.0386 6887285 576
67.054 337513.4 28
75.0229 205660.3 17
77.0385 3549232 297
78.0464 1174077.4 98
79.0543 1015195.4 84
89.0388 391335.5 32
91.0542 11932028 999
94.0414 262381.4 21
95.0491 873950.9 73
102.0465 2492617 208
103.0542 641391.8 53
105.07 279494.2 23
115.0543 4270352.5 357
126.0467 571014.6 47
127.0542 1546904.8 129
128.0621 10732287 898
129.0702 231223.4 19
141.0701 906308 75
145.0646 267633 22
152.0626 573281.5 47
//
