ACCESSION: MSBNK-LCSB-LU018306
RECORD_TITLE: Bioresmethrin; LC-ESI-QFT; MS2; CE: 90; 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 10634
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10633
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 1772935.1875
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: splash10-002f-9800000000-7f7e054a0247e62a3119
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.95
55.0179 C3H3O+ 1 55.0178 0.2
55.0542 C4H7+ 1 55.0542 -0.09
59.0492 C3H7O+ 1 59.0491 0.51
65.0386 C5H5+ 1 65.0386 -0.05
67.0542 C5H7+ 1 67.0542 0.31
69.0335 C4H5O+ 1 69.0335 0.46
69.0698 C5H9+ 1 69.0699 -1.2
77.0385 C6H5+ 1 77.0386 -0.46
79.0542 C6H7+ 1 79.0542 0.2
81.0699 C6H9+ 1 81.0699 0.52
91.0543 C7H7+ 1 91.0542 0.49
93.0699 C7H9+ 1 93.0699 0.11
95.0492 C6H7O+ 1 95.0491 0.24
95.0854 C7H11+ 1 95.0855 -1.13
103.0544 C8H7+ 1 103.0542 1.46
105.0335 C7H5O+ 1 105.0335 0.15
105.07 C8H9+ 1 105.0699 0.79
107.0857 C8H11+ 1 107.0855 1.22
109.0649 C7H9O+ 1 109.0648 0.94
115.0543 C9H7+ 1 115.0542 0.77
116.062 C9H8+ 1 116.0621 -0.58
117.0699 C9H9+ 1 117.0699 -0.14
119.0857 C9H11+ 1 119.0855 1.04
121.0649 C8H9O+ 1 121.0648 0.55
121.1012 C9H13+ 1 121.1012 0.16
128.0621 C10H8+ 1 128.0621 0.13
129.0698 C10H9+ 1 129.0699 -0.55
131.0857 C10H11+ 1 131.0855 1.26
133.0651 C9H9O+ 1 133.0648 2.16
141.0699 C11H9+ 1 141.0699 0.41
142.0779 C11H10+ 1 142.0777 1.4
143.0857 C11H11+ 1 143.0855 1.41
144.0938 C11H12+ 1 144.0934 2.9
145.065 C10H9O+ 1 145.0648 1.49
152.0623 C12H8+ 1 152.0621 1.79
153.0701 C12H9+ 1 153.0699 1.6
155.0857 C12H11+ 1 155.0855 0.83
165.0699 C13H9+ 1 165.0699 0.31
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
53.0387 8914.4 37
55.0179 3407 14
55.0542 10587 44
59.0492 3537.6 14
65.0386 26678.9 112
67.0542 12047.6 50
69.0335 1924.8 8
69.0698 2665.8 11
77.0385 2606.5 10
79.0542 27538.7 116
81.0699 12167.7 51
91.0543 236896.6 999
93.0699 14377 60
95.0492 21069 88
95.0854 5450.9 22
103.0544 9649.3 40
105.0335 21820.2 92
105.07 32101.9 135
107.0857 4960.6 20
109.0649 3753.8 15
115.0543 36604.5 154
116.062 3235.7 13
117.0699 14318.2 60
119.0857 13481 56
121.0649 5388.7 22
121.1012 3191.6 13
128.0621 121751.6 513
129.0698 8802.5 37
131.0857 4999.4 21
133.0651 1681.2 7
141.0699 14732.7 62
142.0779 6322 26
143.0857 8066.3 34
144.0938 2299.6 9
145.065 10055.4 42
152.0623 8434.2 35
153.0701 5595.3 23
155.0857 4012.6 16
165.0699 4397.4 18
//
