ACCESSION: MSBNK-LCSB-LU018301
RECORD_TITLE: Bioresmethrin; LC-ESI-QFT; MS2; CE: 15; 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 10733
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10731
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 1696566.65625
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$SPLASH: splash10-000i-0529000000-6b4fe27bb9a859ddd657
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.49
  95.0854 C7H11+ 1 95.0855 -1.29
  117.0703 C9H9+ 1 117.0699 3.64
  119.0857 C9H11+ 1 119.0855 1.42
  121.1012 C9H13+ 1 121.1012 0.6
  123.1169 C9H15+ 1 123.1168 0.61
  133.1012 C10H13+ 1 133.1012 0.26
  135.1169 C10H15+ 1 135.1168 0.3
  139.1118 C9H15O+ 1 139.1117 0.34
  141.0911 C8H13O2+ 1 141.091 0.55
  143.0854 C11H11+ 1 143.0855 -0.72
  149.0959 C10H13O+ 1 149.0961 -1.03
  159.1169 C12H15+ 1 159.1168 0.22
  167.1068 C10H15O2+ 1 167.1067 0.92
  171.0805 C12H11O+ 1 171.0804 0.56
  173.096 C12H13O+ 1 173.0961 -0.37
  173.1327 C13H17+ 1 173.1325 1.52
  175.1484 C13H19+ 1 175.1481 1.72
  181.1225 C11H17O2+ 1 181.1223 0.97
  185.0962 C13H13O+ 1 185.0961 0.74
  187.1119 C13H15O+ 1 187.1117 1.03
  199.1125 C14H15O+ 1 199.1117 3.82
  203.143 C14H19O+ 1 203.143 -0.28
  205.1224 C13H17O2+ 1 205.1223 0.64
  225.1277 C16H17O+ 1 225.1274 1.29
  226.1363 C16H18O+ 1 226.1352 4.82
  237.1279 C17H17O+ 1 237.1274 2.1
  239.1433 C17H19O+ 1 239.143 1.11
  251.1431 C18H19O+ 1 251.143 0.16
  253.1225 C17H17O2+ 1 253.1223 0.6
  275.1799 C21H23+ 1 275.1794 1.78
  283.1327 C18H19O3+ 1 283.1329 -0.51
  293.1901 C21H25O+ 1 293.19 0.44
  321.1853 C22H25O2+ 1 321.1849 1.14
  339.1957 C22H27O3+ 1 339.1955 0.62
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  91.0543 19186.1 43
  95.0854 2817.6 6
  117.0703 3851.4 8
  119.0857 1996.4 4
  121.1012 14663.2 33
  123.1169 5268.4 11
  133.1012 2482.6 5
  135.1169 4974 11
  139.1118 4382.1 9
  141.0911 6837.3 15
  143.0854 2073.3 4
  149.0959 8438.5 19
  159.1169 4331.8 9
  167.1068 27115.4 61
  171.0805 172859.7 390
  173.096 5387 12
  173.1327 2883.5 6
  175.1484 9954 22
  181.1225 16380.2 36
  185.0962 4712 10
  187.1119 2510.1 5
  199.1125 9506.8 21
  203.143 12513.4 28
  205.1224 4786.6 10
  225.1277 18502.8 41
  226.1363 2094.2 4
  237.1279 3200.2 7
  239.1433 12312.8 27
  251.1431 8656.3 19
  253.1225 1909.8 4
  275.1799 2382.1 5
  283.1327 5672.9 12
  293.1901 59645 134
  321.1853 42535.4 96
  339.1957 442498.4 999
//