ACCESSION: MSBNK-LCSB-LU018303
RECORD_TITLE: Bioresmethrin; LC-ESI-QFT; MS2; CE: 45; 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 10720
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10715
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1568476.4375
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: splash10-0006-4900000000-acfe43e727224c0406c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.19
57.0699 C4H9+ 1 57.0699 0.84
59.0492 C3H7O+ 1 59.0491 0.38
65.0384 C5H5+ 1 65.0386 -2.28
67.0541 C5H7+ 1 67.0542 -1.28
69.0335 C4H5O+ 1 69.0335 0.35
69.0699 C5H9+ 1 69.0699 -0.32
79.0542 C6H7+ 1 79.0542 -0.77
81.0699 C6H9+ 1 81.0699 0.05
83.049 C5H7O+ 1 83.0491 -1.16
91.0543 C7H7+ 1 91.0542 0.49
93.0698 C7H9+ 1 93.0699 -0.55
95.0491 C6H7O+ 1 95.0491 -0.88
95.0856 C7H11+ 1 95.0855 0.8
97.0649 C6H9O+ 1 97.0648 0.71
103.0542 C8H7+ 1 103.0542 -0.17
105.0336 C7H5O+ 1 105.0335 0.8
105.0701 C8H9+ 1 105.0699 2.17
107.0856 C8H11+ 1 107.0855 0.93
109.0649 C7H9O+ 1 109.0648 0.66
111.0442 C6H7O2+ 1 111.0441 1.08
115.0543 C9H7+ 1 115.0542 0.57
117.0699 C9H9+ 1 117.0699 0.19
119.0855 C9H11+ 1 119.0855 0.01
121.0649 C8H9O+ 1 121.0648 0.93
121.1012 C9H13+ 1 121.1012 0.6
123.1169 C9H15+ 1 123.1168 0.42
125.0596 C7H9O2+ 1 125.0597 -0.97
128.0621 C10H8+ 1 128.0621 0.25
129.0699 C10H9+ 1 129.0699 0.16
131.0855 C10H11+ 1 131.0855 -0.49
133.0648 C9H9O+ 1 133.0648 0.32
133.1013 C10H13+ 1 133.1012 1.29
135.0804 C9H11O+ 1 135.0804 -0.08
135.117 C10H15+ 1 135.1168 1.21
139.1118 C9H15O+ 1 139.1117 0.56
141.0698 C11H9+ 1 141.0699 -0.35
143.0856 C11H11+ 1 143.0855 0.66
145.065 C10H9O+ 1 145.0648 1.28
145.1016 C11H13+ 1 145.1012 3.11
147.0804 C10H11O+ 1 147.0804 -0.15
149.0962 C10H13O+ 1 149.0961 0.4
155.0855 C12H11+ 1 155.0855 -0.25
157.1013 C12H13+ 1 157.1012 0.76
159.0804 C11H11O+ 1 159.0804 -0.5
159.1169 C12H15+ 1 159.1168 0.41
161.0962 C11H13O+ 1 161.0961 0.88
161.1322 C12H17+ 1 161.1325 -1.83
169.1009 C13H13+ 1 169.1012 -1.87
171.0805 C12H11O+ 1 171.0804 0.47
173.096 C12H13O+ 1 173.0961 -0.81
173.1323 C13H17+ 1 173.1325 -1.04
175.148 C13H19+ 1 175.1481 -0.64
187.1119 C13H15O+ 1 187.1117 0.71
197.1323 C15H17+ 1 197.1325 -0.97
199.1119 C14H15O+ 1 199.1117 0.98
201.1278 C14H17O+ 1 201.1274 2.09
203.143 C14H19O+ 1 203.143 -0.28
209.133 C16H17+ 1 209.1325 2.55
219.1174 C17H15+ 1 219.1168 2.57
225.1269 C16H17O+ 1 225.1274 -2.03
226.1355 C16H18O+ 1 226.1352 1.44
237.1276 C17H17O+ 1 237.1274 1.07
239.1427 C17H19O+ 1 239.143 -1.45
247.1326 C15H19O3+ 1 247.1329 -0.9
251.1435 C18H19O+ 1 251.143 1.8
293.191 C21H25O+ 1 293.19 3.36
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
55.0542 3741.1 25
57.0699 2280.6 15
59.0492 3852.8 26
65.0384 2111.5 14
67.0541 4108 28
69.0335 1917.1 13
69.0699 10020.8 68
79.0542 3864.8 26
81.0699 13359.9 91
83.049 3274.3 22
91.0543 146086.3 999
93.0698 12893.9 88
95.0491 4088.8 27
95.0856 12080.9 82
97.0649 3590.3 24
103.0542 2350.2 16
105.0336 29033.3 198
105.0701 10222.4 69
107.0856 9787.2 66
109.0649 7586.8 51
111.0442 1792.2 12
115.0543 8860.1 60
117.0699 7112.2 48
119.0855 11908.6 81
121.0649 13531 92
121.1012 38611.6 264
123.1169 4005.8 27
125.0596 2264.8 15
128.0621 36679.8 250
129.0699 5223.4 35
131.0855 8027 54
133.0648 2437.6 16
133.1013 7364.6 50
135.0804 10006.9 68
135.117 8271.9 56
139.1118 3232.1 22
141.0698 3933 26
143.0856 93135.7 636
145.065 3352.8 22
145.1016 2329.6 15
147.0804 8073.6 55
149.0962 12623.3 86
155.0855 6114.4 41
157.1013 3298.1 22
159.0804 5270.1 36
159.1169 10253.4 70
161.0962 5098.8 34
161.1322 3130 21
169.1009 2980.4 20
171.0805 48198.5 329
173.096 2406.5 16
173.1323 10914 74
175.148 3032.7 20
187.1119 3293.2 22
197.1323 6532.2 44
199.1119 7014.2 47
201.1278 3814.3 26
203.143 2785.7 19
209.133 1818.5 12
219.1174 2294.3 15
225.1269 2865.3 19
226.1355 2271.5 15
237.1276 2352.6 16
239.1427 2673.7 18
247.1326 4767.4 32
251.1435 1874.7 12
293.191 3326.8 22
//
