ACCESSION: MSBNK-LCSB-LU015804
RECORD_TITLE: Resmethrin; 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 158
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10701
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10696
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Resmethrin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₆O₃
CH$EXACT_MASS: 338.1882
CH$SMILES: CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C
CH$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
CH$LINK: CAS 3690-58-2
CH$LINK: CHEBI 8811
CH$LINK: KEGG C10991
CH$LINK: PUBCHEM CID:5053
CH$LINK: INCHIKEY VEMKTZHHVJILDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4877

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 20.591 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 345460.46875
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$SPLASH: splash10-0006-5900000000-4a68f657bc9906a4ffc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.74
  55.0543 C4H7+ 1 55.0542 2.17
  59.0492 C3H7O+ 1 59.0491 0.99
  65.0385 C5H5+ 1 65.0386 -1.12
  67.0542 C5H7+ 1 67.0542 0.18
  69.0699 C5H9+ 1 69.0699 0.08
  79.0542 C6H7+ 1 79.0542 -0.25
  81.07 C6H9+ 1 81.0699 1.51
  85.065 C5H9O+ 1 85.0648 2.43
  91.0543 C7H7+ 1 91.0542 1.01
  93.0699 C7H9+ 1 93.0699 0.73
  95.0492 C6H7O+ 1 95.0491 0.46
  95.0857 C7H11+ 1 95.0855 1.89
  103.0544 C8H7+ 1 103.0542 1.84
  105.0336 C7H5O+ 1 105.0335 0.74
  105.0701 C8H9+ 1 105.0699 1.67
  107.0492 C7H7O+ 1 107.0491 0.38
  107.0856 C8H11+ 1 107.0855 1.08
  109.065 C7H9O+ 1 109.0648 1.71
  115.0543 C9H7+ 1 115.0542 0.69
  117.0699 C9H9+ 1 117.0699 0.42
  119.0855 C9H11+ 1 119.0855 0.1
  121.065 C8H9O+ 1 121.0648 1.5
  121.1013 C9H13+ 1 121.1012 0.86
  128.0621 C10H8+ 1 128.0621 0.7
  129.07 C10H9+ 1 129.0699 0.96
  131.0857 C10H11+ 1 131.0855 1.11
  133.0649 C9H9O+ 1 133.0648 0.87
  133.1013 C10H13+ 1 133.1012 1.04
  135.0805 C9H11O+ 1 135.0804 0.57
  135.1167 C10H15+ 1 135.1168 -0.73
  141.07 C11H9+ 1 141.0699 0.82
  143.0857 C11H11+ 1 143.0855 1.38
  144.0928 C11H12+ 1 144.0934 -3.48
  145.0651 C10H9O+ 1 145.0648 1.98
  145.1013 C11H13+ 1 145.1012 1.08
  147.0807 C10H11O+ 1 147.0804 1.58
  149.0961 C10H13O+ 1 149.0961 0.17
  152.0623 C12H8+ 1 152.0621 1.86
  153.0703 C12H9+ 1 153.0699 2.67
  155.0857 C12H11+ 1 155.0855 1.3
  157.1016 C12H13+ 1 157.1012 2.59
  159.0802 C11H11O+ 1 159.0804 -1.56
  159.1171 C12H15+ 1 159.1168 1.55
  167.0856 C13H11+ 1 167.0855 0.71
  171.0808 C12H11O+ 1 171.0804 2.25
  187.1123 C13H15O+ 1 187.1117 2.82
  199.1126 C14H15O+ 1 199.1117 4.29
  201.1274 C14H17O+ 1 201.1274 0.28
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0387 2234.8 17
  55.0543 3517.6 27
  59.0492 3974.1 31
  65.0385 3338.5 26
  67.0542 7842.2 62
  69.0699 8948.1 70
  79.0542 7796 61
  81.07 11360.2 90
  85.065 1638.8 13
  91.0543 125911.3 999
  93.0699 13430.5 106
  95.0492 3202 25
  95.0857 7340.4 58
  103.0544 3568.6 28
  105.0336 31055.5 246
  105.0701 14924.5 118
  107.0492 1837.9 14
  107.0856 7099.3 56
  109.065 7636.7 60
  115.0543 15106.5 119
  117.0699 10531.3 83
  119.0855 13308.6 105
  121.065 10637.8 84
  121.1013 13063.6 103
  128.0621 67222 533
  129.07 4959.4 39
  131.0857 6025.8 47
  133.0649 3763.9 29
  133.1013 4887.3 38
  135.0805 4663.5 37
  135.1167 2743.8 21
  141.07 6485.3 51
  143.0857 41939.3 332
  144.0928 2131.5 16
  145.0651 6282.6 49
  145.1013 4072.4 32
  147.0807 4413.7 35
  149.0961 3217.9 25
  152.0623 2262.5 17
  153.0703 4078 32
  155.0857 4014.7 31
  157.1016 1867 14
  159.0802 4773.5 37
  159.1171 3213.5 25
  167.0856 2551.1 20
  171.0808 5487.8 43
  187.1123 2590.9 20
  199.1126 2681.4 21
  201.1274 2424.8 19
//