ACCESSION: MSBNK-LCSB-LU018302
RECORD_TITLE: Bioresmethrin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 183
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10687
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10684
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Bioresmethrin
CH$NAME: (5-benzylfuran-3-yl)methyl (1R,3R)-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(C)=C[C@@H]1[C@@H](C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C
CH$IUPAC: InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1
CH$LINK: CAS
10453-54-0
CH$LINK: KEGG
C16810
CH$LINK: PUBCHEM
CID:162381
CH$LINK: INCHIKEY
VEMKTZHHVJILDY-UXHICEINSA-N
CH$LINK: CHEMSPIDER
142577
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.626 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1913788.21875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00dl-2920000000-5a915069eb075a72a04d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0538 C5H7+ 1 67.0542 -6.74
69.0697 C5H9+ 1 69.0699 -2.08
81.0698 C6H9+ 1 81.0699 -0.8
83.049 C5H7O+ 1 83.0491 -1.25
91.0543 C7H7+ 1 91.0542 0.58
93.0698 C7H9+ 1 93.0699 -0.55
95.0492 C6H7O+ 1 95.0491 0.16
95.0856 C7H11+ 1 95.0855 0.64
105.0335 C7H5O+ 1 105.0335 0.15
105.07 C8H9+ 1 105.0699 0.79
107.0855 C8H11+ 1 107.0855 -0.28
109.065 C7H9O+ 1 109.0648 1.71
111.0442 C6H7O2+ 1 111.0441 1.35
115.0541 C9H7+ 1 115.0542 -1.22
117.0699 C9H9+ 1 117.0699 0.25
119.0855 C9H11+ 1 119.0855 0.08
121.0649 C8H9O+ 1 121.0648 0.86
121.1013 C9H13+ 1 121.1012 0.79
123.1167 C9H15+ 1 123.1168 -0.69
125.0598 C7H9O2+ 1 125.0597 1.05
128.062 C10H8+ 1 128.0621 -0.23
129.0698 C10H9+ 1 129.0699 -0.55
131.0854 C10H11+ 1 131.0855 -1.19
133.101 C10H13+ 1 133.1012 -1.35
135.0806 C9H11O+ 1 135.0804 1.5
135.1169 C10H15+ 1 135.1168 0.53
139.112 C9H15O+ 1 139.1117 1.88
141.07 C11H9+ 1 141.0699 0.84
141.0909 C8H13O2+ 1 141.091 -0.42
143.0856 C11H11+ 1 143.0855 0.56
147.0803 C10H11O+ 1 147.0804 -0.77
149.0962 C10H13O+ 1 149.0961 0.4
155.0856 C12H11+ 1 155.0855 0.24
157.1014 C12H13+ 1 157.1012 1.25
159.0804 C11H11O+ 1 159.0804 -0.11
159.117 C12H15+ 1 159.1168 1.18
161.0961 C11H13O+ 1 161.0961 0.12
161.1325 C12H17+ 1 161.1325 0.25
167.1067 C10H15O2+ 1 167.1067 0.28
171.0805 C12H11O+ 1 171.0804 0.2
173.096 C12H13O+ 1 173.0961 -0.37
173.1325 C13H17+ 1 173.1325 0.11
175.1483 C13H19+ 1 175.1481 1.19
181.1221 C11H17O2+ 1 181.1223 -1.06
185.096 C13H13O+ 1 185.0961 -0.74
187.1125 C13H15O+ 1 187.1117 3.8
197.1325 C15H17+ 1 197.1325 -0.12
199.1118 C14H15O+ 1 199.1117 0.21
203.1433 C14H19O+ 1 203.143 1.45
205.1227 C13H17O2+ 1 205.1223 2.13
209.1327 C16H17+ 1 209.1325 0.94
219.1167 C17H15+ 1 219.1168 -0.42
225.1276 C16H17O+ 1 225.1274 0.95
226.1355 C16H18O+ 1 226.1352 1.44
237.1275 C17H17O+ 1 237.1274 0.49
239.1432 C17H19O+ 1 239.143 0.53
247.1327 C15H19O3+ 1 247.1329 -0.77
251.1435 C18H19O+ 1 251.143 1.8
253.1231 C17H17O2+ 1 253.1223 3.31
275.1786 C21H23+ 1 275.1794 -2.99
283.1329 C18H19O3+ 1 283.1329 0.13
293.1903 C21H25O+ 1 293.19 0.96
321.1847 C22H25O2+ 1 321.1849 -0.76
339.1949 C22H27O3+ 1 339.1955 -1.62
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
67.0538 1832.2 12
69.0697 5214.1 34
81.0698 6247.4 41
83.049 3006.7 20
91.0543 95358.8 637
93.0698 3668.3 24
95.0492 3462.5 23
95.0856 12326.7 82
105.0335 5635.9 37
105.07 4487.9 29
107.0855 6650.3 44
109.065 3031.1 20
111.0442 1938.3 12
115.0541 2783.5 18
117.0699 8615.5 57
119.0855 5404 36
121.0649 5979.6 39
121.1013 40563.6 271
123.1167 10223.8 68
125.0598 6328.7 42
128.062 3394.4 22
129.0698 2374.3 15
131.0854 2805.2 18
133.101 3856 25
135.0806 3559.4 23
135.1169 12282.7 82
139.112 8870.6 59
141.07 2105.1 14
141.0909 7122.7 47
143.0856 56166.4 375
147.0803 3132.5 20
149.0962 22631.7 151
155.0856 2650.4 17
157.1014 2950.9 19
159.0804 2585.7 17
159.117 10173.3 67
161.0961 3759.9 25
161.1325 3528.1 23
167.1067 11458.8 76
171.0805 149527.5 999
173.096 2662.4 17
173.1325 5828.1 38
175.1483 12129.7 81
181.1221 2572 17
185.096 6938.9 46
187.1125 2347.1 15
197.1325 7874 52
199.1118 14971.2 100
203.1433 11497 76
205.1227 4787.2 31
209.1327 3162 21
219.1167 2580.5 17
225.1276 19218.7 128
226.1355 3712.7 24
237.1275 7558.9 50
239.1432 10790.6 72
247.1327 6062.6 40
251.1435 8858.9 59
253.1231 2797.7 18
275.1786 3001.2 20
283.1329 2855.7 19
293.1903 31389.6 209
321.1847 8872.1 59
339.1949 19457.2 129
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