ACCESSION: MSBNK-LCSB-LU018305
RECORD_TITLE: Bioresmethrin; LC-ESI-QFT; MS2; CE: 75; 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 10702
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10700
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1253977.171875
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$SPLASH: splash10-002f-7900000000-0657f6c554ceb1099425
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.72
  55.018 C3H3O+ 1 55.0178 2.9
  55.0543 C4H7+ 1 55.0542 1.71
  57.07 C4H9+ 1 57.0699 1.44
  59.0493 C3H7O+ 1 59.0491 1.87
  65.0386 C5H5+ 1 65.0386 0.54
  67.0542 C5H7+ 1 67.0542 -0.14
  69.0699 C5H9+ 1 69.0699 0.79
  77.0383 C6H5+ 1 77.0386 -3.23
  79.0543 C6H7+ 1 79.0542 0.49
  81.07 C6H9+ 1 81.0699 0.99
  83.0492 C5H7O+ 1 83.0491 1.23
  85.065 C5H9O+ 1 85.0648 2.33
  91.0543 C7H7+ 1 91.0542 0.74
  93.07 C7H9+ 1 93.0699 0.85
  95.0493 C6H7O+ 1 95.0491 1.45
  95.0856 C7H11+ 1 95.0855 0.56
  103.0543 C8H7+ 1 103.0542 0.94
  105.0336 C7H5O+ 1 105.0335 0.87
  105.07 C8H9+ 1 105.0699 1.01
  107.0856 C8H11+ 1 107.0855 0.72
  109.065 C7H9O+ 1 109.0648 1.71
  115.0543 C9H7+ 1 115.0542 0.57
  116.0621 C9H8+ 1 116.0621 0.21
  117.0698 C9H9+ 1 117.0699 -0.33
  119.0855 C9H11+ 1 119.0855 -0.56
  121.0649 C8H9O+ 1 121.0648 0.93
  121.1014 C9H13+ 1 121.1012 2.05
  128.0621 C10H8+ 1 128.0621 0.49
  129.0699 C10H9+ 1 129.0699 0.16
  131.0856 C10H11+ 1 131.0855 0.91
  133.065 C9H9O+ 1 133.0648 1.58
  133.1012 C10H13+ 1 133.1012 0.14
  135.0809 C9H11O+ 1 135.0804 3.64
  141.07 C11H9+ 1 141.0699 0.84
  142.0781 C11H10+ 1 142.0777 2.79
  143.0856 C11H11+ 1 143.0855 0.77
  144.0934 C11H12+ 1 144.0934 0.25
  145.0649 C10H9O+ 1 145.0648 1.07
  145.1011 C11H13+ 1 145.1012 -0.36
  152.0622 C12H8+ 1 152.0621 1.29
  153.0702 C12H9+ 1 153.0699 1.8
  155.0854 C12H11+ 1 155.0855 -0.74
  159.0806 C11H11O+ 1 159.0804 1.23
  159.1172 C12H15+ 1 159.1168 2.14
  165.0704 C13H9+ 1 165.0699 3
  169.1011 C13H13+ 1 169.1012 -0.24
  171.0805 C12H11O+ 1 171.0804 0.29
  179.086 C14H11+ 1 179.0855 2.78
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0386 5497.1 28
  55.018 3150.7 16
  55.0543 10265.5 53
  57.07 2654.8 13
  59.0493 4392.8 23
  65.0386 13793.4 72
  67.0542 11677.4 61
  69.0699 7697 40
  77.0383 1922.9 10
  79.0543 19955.7 104
  81.07 13207.9 69
  83.0492 3262.6 17
  85.065 2841.3 14
  91.0543 190765.1 999
  93.07 14735.4 77
  95.0493 11346 59
  95.0856 6460.2 33
  103.0543 7353.6 38
  105.0336 33686.6 176
  105.07 30422.9 159
  107.0856 7460.8 39
  109.065 7952 41
  115.0543 25684.7 134
  116.0621 2049.5 10
  117.0698 18161.9 95
  119.0855 18415.1 96
  121.0649 10862.5 56
  121.1014 8265.7 43
  128.0621 109214.7 571
  129.0699 9569.2 50
  131.0856 9164.8 47
  133.065 3543.4 18
  133.1012 3339.5 17
  135.0809 3851.3 20
  141.07 11535.4 60
  142.0781 5136.4 26
  143.0856 18899.5 98
  144.0934 2177.6 11
  145.0649 9420.9 49
  145.1011 2139.6 11
  152.0622 4889.2 25
  153.0702 7059.6 36
  155.0854 4929.8 25
  159.0806 4183.6 21
  159.1172 2621.7 13
  165.0704 2759.6 14
  169.1011 1865.8 9
  171.0805 2589.8 13
  179.086 2075 10
//