ACCESSION: MSBNK-LCSB-LU018304
RECORD_TITLE: Bioresmethrin; LC-ESI-QFT; MS2; CE: 60; 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 10657
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10655
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2106026.890625
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$SPLASH: splash10-0006-6900000000-3a29d0a8c1ffd1651547
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.65
  55.0543 C4H7+ 1 55.0542 0.88
  57.0699 C4H9+ 1 57.0699 -0.03
  59.0493 C3H7O+ 1 59.0491 2.32
  65.0386 C5H5+ 1 65.0386 1.12
  67.0542 C5H7+ 1 67.0542 -0.71
  69.0336 C4H5O+ 1 69.0335 1.13
  69.0699 C5H9+ 1 69.0699 0.35
  79.0542 C6H7+ 1 79.0542 -0.38
  81.0699 C6H9+ 1 81.0699 0.71
  83.0491 C5H7O+ 1 83.0491 -0.24
  85.0649 C5H9O+ 1 85.0648 1.34
  91.0543 C7H7+ 1 91.0542 0.83
  93.07 C7H9+ 1 93.0699 0.85
  95.0493 C6H7O+ 1 95.0491 1.77
  95.0857 C7H11+ 1 95.0855 1.76
  97.065 C6H9O+ 1 97.0648 1.81
  103.0544 C8H7+ 1 103.0542 2.05
  105.0336 C7H5O+ 1 105.0335 0.8
  105.07 C8H9+ 1 105.0699 1.37
  107.0855 C8H11+ 1 107.0855 -0.06
  109.0649 C7H9O+ 1 109.0648 0.59
  115.0544 C9H7+ 1 115.0542 1.17
  117.0699 C9H9+ 1 117.0699 0.06
  119.0857 C9H11+ 1 119.0855 1.3
  121.0649 C8H9O+ 1 121.0648 1.3
  121.1012 C9H13+ 1 121.1012 0.16
  128.0621 C10H8+ 1 128.0621 0.61
  129.0697 C10H9+ 1 129.0699 -1.14
  131.0856 C10H11+ 1 131.0855 0.79
  133.0647 C9H9O+ 1 133.0648 -0.37
  133.1014 C10H13+ 1 133.1012 1.4
  135.0808 C9H11O+ 1 135.0804 2.74
  135.1171 C10H15+ 1 135.1168 2.34
  141.07 C11H9+ 1 141.0699 1.17
  142.0775 C11H10+ 1 142.0777 -1.29
  143.0857 C11H11+ 1 143.0855 0.88
  144.0938 C11H12+ 1 144.0934 3.22
  145.0651 C10H9O+ 1 145.0648 1.81
  145.1014 C11H13+ 1 145.1012 1.75
  147.0807 C10H11O+ 1 147.0804 1.82
  149.0965 C10H13O+ 1 149.0961 2.45
  152.0628 C12H8+ 1 152.0621 4.7
  153.0702 C12H9+ 1 153.0699 2.4
  155.0857 C12H11+ 1 155.0855 1.22
  159.0809 C11H11O+ 1 159.0804 2.77
  159.1173 C12H15+ 1 159.1168 3.09
  161.0965 C11H13O+ 1 161.0961 2.49
  165.0703 C13H9+ 1 165.0699 2.53
  169.1012 C13H13+ 1 169.1012 0.3
  171.0805 C12H11O+ 1 171.0804 0.56
  173.1332 C13H17+ 1 173.1325 4.07
  179.086 C14H11+ 1 179.0855 2.86
  187.1122 C13H15O+ 1 187.1117 2.42
  197.1324 C15H17+ 1 197.1325 -0.35
  199.1119 C14H15O+ 1 199.1117 0.75
  201.1277 C14H17O+ 1 201.1274 1.63
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.0179 2073.3 9
  55.0543 10715.1 49
  57.0699 1977.8 9
  59.0493 3278.8 15
  65.0386 7508.1 34
  67.0542 10987.5 50
  69.0336 2287.5 10
  69.0699 9206.7 42
  79.0542 10966 50
  81.0699 22627.9 104
  83.0491 4153.7 19
  85.0649 3213.3 14
  91.0543 215784.9 999
  93.07 21365.9 98
  95.0493 6864.6 31
  95.0857 13907 64
  97.065 2381.7 11
  103.0544 3818.4 17
  105.0336 50882 235
  105.07 26192.1 121
  107.0855 16478.8 76
  109.0649 13837.3 64
  115.0544 19821.4 91
  117.0699 18952.8 87
  119.0857 17924.3 82
  121.0649 18141.1 83
  121.1012 26118.5 120
  128.0621 100741.3 466
  129.0697 10300 47
  131.0856 10207.4 47
  133.0647 3333.8 15
  133.1014 7917.5 36
  135.0808 6466.9 29
  135.1171 4786 22
  141.07 8992 41
  142.0775 3040.9 14
  143.0857 54896.5 254
  144.0938 2559.6 11
  145.0651 8082.8 37
  145.1014 2720.9 12
  147.0807 4853.2 22
  149.0965 4480.2 20
  152.0628 2080.7 9
  153.0702 5558.6 25
  155.0857 5889.3 27
  159.0809 7867.9 36
  159.1173 9112 42
  161.0965 5024.2 23
  165.0703 2851.2 13
  169.1012 2488.7 11
  171.0805 9138.5 42
  173.1332 3109.9 14
  179.086 2619.4 12
  187.1122 3866.1 17
  197.1324 2632.1 12
  199.1119 3376.6 15
  201.1277 2023.6 9
//