ACCESSION: MSBNK-LCSB-LU015805
RECORD_TITLE: Resmethrin; 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 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 10668
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10665
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 20.591 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 680459.625
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$SPLASH: splash10-002f-7900000000-1b42cf52050bf6a05c7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.1
  55.0543 C4H7+ 1 55.0542 1.06
  59.0492 C3H7O+ 1 59.0491 0.28
  65.0385 C5H5+ 1 65.0386 -0.42
  67.0542 C5H7+ 1 67.0542 -0.62
  69.0699 C5H9+ 1 69.0699 0.08
  79.0542 C6H7+ 1 79.0542 -0.25
  81.0699 C6H9+ 1 81.0699 0.48
  83.0493 C5H7O+ 1 83.0491 1.52
  85.0648 C5H9O+ 1 85.0648 -0.08
  91.0543 C7H7+ 1 91.0542 0.34
  93.0699 C7H9+ 1 93.0699 0.65
  95.0492 C6H7O+ 1 95.0491 0.3
  95.0854 C7H11+ 1 95.0855 -1.24
  103.0541 C8H7+ 1 103.0542 -0.75
  105.0336 C7H5O+ 1 105.0335 0.74
  105.0699 C8H9+ 1 105.0699 0.51
  107.0491 C7H7O+ 1 107.0491 -0.48
  107.0856 C8H11+ 1 107.0855 0.66
  109.0649 C7H9O+ 1 109.0648 1.08
  115.0542 C9H7+ 1 115.0542 -0.04
  117.0698 C9H9+ 1 117.0699 -0.49
  119.0856 C9H11+ 1 119.0855 0.87
  121.0649 C8H9O+ 1 121.0648 0.8
  121.1013 C9H13+ 1 121.1012 1.42
  127.054 C10H7+ 1 127.0542 -1.78
  128.0621 C10H8+ 1 128.0621 0.11
  129.07 C10H9+ 1 129.0699 0.72
  131.0857 C10H11+ 1 131.0855 1.35
  133.0649 C9H9O+ 1 133.0648 0.76
  133.1012 C10H13+ 1 133.1012 0.12
  141.07 C11H9+ 1 141.0699 0.71
  142.0779 C11H10+ 1 142.0777 1.47
  143.0857 C11H11+ 1 143.0855 0.95
  145.0648 C10H9O+ 1 145.0648 -0.02
  145.1009 C11H13+ 1 145.1012 -2.18
  152.062 C12H8+ 1 152.0621 -0.34
  153.07 C12H9+ 1 153.0699 1.08
  155.0856 C12H11+ 1 155.0855 0.42
  159.0807 C11H11O+ 1 159.0804 1.7
  171.0802 C12H11O+ 1 171.0804 -1.31
  179.0848 C14H11+ 1 179.0855 -3.81
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0387 3159.6 18
  55.0543 5973.4 34
  59.0492 2647.7 15
  65.0385 12470.8 71
  67.0542 8451.4 48
  69.0699 5322.9 30
  79.0542 14933.2 85
  81.0699 10022.3 57
  83.0493 2351.4 13
  85.0648 2180.1 12
  91.0543 174206.6 999
  93.0699 14588 83
  95.0492 9533.8 54
  95.0854 5049.7 28
  103.0541 6210.4 35
  105.0336 29506.4 169
  105.0699 25032.2 143
  107.0491 2043.5 11
  107.0856 6756.8 38
  109.0649 8467.7 48
  115.0542 18264.8 104
  117.0698 14345.5 82
  119.0856 13729.9 78
  121.0649 5986.1 34
  121.1013 9485.2 54
  127.054 2217.9 12
  128.0621 100590.3 576
  129.07 5765.6 33
  131.0857 7970.1 45
  133.0649 4029.1 23
  133.1012 3812.3 21
  141.07 9448.1 54
  142.0779 4426.7 25
  143.0857 15412.3 88
  145.0648 8393.9 48
  145.1009 2416.7 13
  152.062 3276.6 18
  153.07 4209 24
  155.0856 4728 27
  159.0807 3473.5 19
  171.0802 1850.9 10
  179.0848 2919.7 16
//