ACCESSION: MSBNK-LCSB-LU015806
RECORD_TITLE: Resmethrin; 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 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 10689
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10685
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 20.591 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 1142199.25
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$SPLASH: splash10-002f-9800000000-9db7e1a8cf94c05dd2ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.02
  55.0543 C4H7+ 1 55.0542 2.1
  59.0492 C3H7O+ 1 59.0491 1.19
  65.0386 C5H5+ 1 65.0386 -0.06
  67.0542 C5H7+ 1 67.0542 -0.05
  69.0699 C5H9+ 1 69.0699 -0.14
  79.0542 C6H7+ 1 79.0542 0.13
  81.0699 C6H9+ 1 81.0699 -0.28
  91.0543 C7H7+ 1 91.0542 0.76
  93.07 C7H9+ 1 93.0699 1.06
  95.0492 C6H7O+ 1 95.0491 0.46
  95.0858 C7H11+ 1 95.0855 2.69
  103.0543 C8H7+ 1 103.0542 0.36
  105.0336 C7H5O+ 1 105.0335 0.81
  105.07 C8H9+ 1 105.0699 1.02
  107.0489 C7H7O+ 1 107.0491 -2.61
  107.0856 C8H11+ 1 107.0855 0.58
  109.0647 C7H9O+ 1 109.0648 -0.46
  115.0543 C9H7+ 1 115.0542 0.22
  117.07 C9H9+ 1 117.0699 1.14
  119.0855 C9H11+ 1 119.0855 0.1
  121.0647 C8H9O+ 1 121.0648 -0.46
  121.1012 C9H13+ 1 121.1012 0.04
  127.0542 C10H7+ 1 127.0542 -0.04
  128.0621 C10H8+ 1 128.0621 0.7
  129.07 C10H9+ 1 129.0699 0.84
  131.0856 C10H11+ 1 131.0855 0.88
  133.1009 C10H13+ 1 133.1012 -1.83
  135.0808 C9H11O+ 1 135.0804 2.49
  141.0701 C11H9+ 1 141.0699 1.36
  142.078 C11H10+ 1 142.0777 1.8
  143.0855 C11H11+ 1 143.0855 0.1
  144.0935 C11H12+ 1 144.0934 1.18
  145.0647 C10H9O+ 1 145.0648 -0.65
  145.1009 C11H13+ 1 145.1012 -1.97
  152.0622 C12H8+ 1 152.0621 0.86
  153.0699 C12H9+ 1 153.0699 0.08
  167.0858 C13H11+ 1 167.0855 1.81
  178.0776 C14H10+ 1 178.0777 -0.68
  179.0855 C14H11+ 1 179.0855 -0.32
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0386 7485.5 36
  55.0543 9842.7 47
  59.0492 3335.6 16
  65.0386 23992.1 115
  67.0542 14760.5 71
  69.0699 4188.4 20
  79.0542 25092 121
  81.0699 10497.3 50
  91.0543 206853.9 999
  93.07 13196 63
  95.0492 20294.4 98
  95.0858 2146.9 10
  103.0543 10589.7 51
  105.0336 18932.5 91
  105.07 24341.4 117
  107.0489 2170 10
  107.0856 3305.4 15
  109.0647 5429 26
  115.0543 27677.5 133
  117.07 15142.1 73
  119.0855 12399.9 59
  121.0647 3800.9 18
  121.1012 3565.7 17
  127.0542 2900.5 14
  128.0621 116446.7 562
  129.07 6778.7 32
  131.0856 6069.1 29
  133.1009 2085.9 10
  135.0808 1734.6 8
  141.0701 11825.7 57
  142.078 3919.5 18
  143.0855 4311.1 20
  144.0935 2529.7 12
  145.0647 10818.5 52
  145.1009 3140.7 15
  152.0622 5616.9 27
  153.0699 3227.1 15
  167.0858 2342.4 11
  178.0776 2193.1 10
  179.0855 2287.8 11
//