ACCESSION: MSBNK-Eawag-EQ01130602
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-00di-1910000000-ee4c3bcf216813901462
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.53
69.0698 C5H9+ 1 69.0699 -0.78
81.0701 C6H9+ 1 81.0699 2.4
83.049 C5H7O+ 1 83.0491 -1.8
91.0542 C7H7+ 1 91.0542 0.04
95.0492 C6H7O+ 1 95.0491 0.6
95.0857 C7H11+ 1 95.0855 1.39
105.0335 C7H5O+ 1 105.0335 -0.36
105.0698 C8H9+ 1 105.0699 -1.17
107.0853 C8H11+ 1 107.0855 -2.36
119.0853 C9H11+ 1 119.0855 -1.77
121.101 C9H13+ 1 121.1012 -1.26
123.1169 C9H15+ 1 123.1168 0.58
125.0596 C7H9O2+ 1 125.0597 -1.1
128.0624 C10H8+ 1 128.0621 3.09
135.1168 C10H15+ 1 135.1168 -0.19
139.1121 C9H15O+ 1 139.1117 2.72
141.0911 C8H13O2+ 1 141.091 1
143.0854 C11H11+ 1 143.0855 -0.54
149.0962 C10H13O+ 1 149.0961 0.69
159.1171 C12H15+ 1 159.1168 1.67
161.133 C12H17+ 1 161.1325 3.48
167.1064 C10H15O2+ 1 167.1067 -1.53
171.0803 C12H11O+ 1 171.0804 -0.66
173.0964 C12H13O+ 1 173.0961 1.6
173.1325 C13H17+ 1 173.1325 0.14
175.148 C13H19+ 1 175.1481 -0.51
185.0958 C13H13O+ 1 185.0961 -1.34
197.1326 C15H17+ 1 197.1325 0.58
199.1117 C14H15O+ 1 199.1117 -0.26
203.1435 C14H19O+ 1 203.143 2.05
205.1226 C13H17O2+ 1 205.1223 1.66
225.1275 C16H17O+ 1 225.1274 0.56
237.1268 C17H17O+ 1 237.1274 -2.31
239.143 C17H19O+ 1 239.143 -0.16
247.1327 C15H19O3+ 1 247.1329 -0.49
251.1425 C18H19O+ 1 251.143 -2.28
275.1796 C21H23+ 1 275.1794 0.64
293.1901 C21H25O+ 1 293.19 0.41
321.1836 C22H25O2+ 1 321.1849 -3.98
339.1954 C22H27O3+ 1 339.1955 -0.32
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.0543 268477.9 7
69.0698 190298.3 5
81.0701 328168.1 9
83.049 295529.1 8
91.0542 4671941.5 133
95.0492 278495.6 7
95.0857 928793.9 26
105.0335 382561.2 10
105.0698 187028.1 5
107.0853 296117.6 8
119.0853 484163 13
121.101 3833377.8 109
123.1169 1083951.4 30
125.0596 431914.2 12
128.0624 241772.6 6
135.1168 1330748.1 37
139.1121 966176.8 27
141.0911 1058449.1 30
143.0854 5916867 168
149.0962 2122947 60
159.1171 560512.6 15
161.133 178770.1 5
167.1064 1818076.9 51
171.0803 35019000 999
173.0964 524449.9 14
173.1325 460809.1 13
175.148 1148799.5 32
185.0958 633902.7 18
197.1326 547624.4 15
199.1117 1602984.2 45
203.1435 985581.8 28
205.1226 393030.1 11
225.1275 1993471.5 56
237.1268 896911.8 25
239.143 1242804.8 35
247.1327 481672.6 13
251.1425 1098517.1 31
275.1796 336061.9 9
293.1901 4357928 124
321.1836 1396588.1 39
339.1954 3600084.8 102
//
