ACCESSION: MSBNK-LCSB-LU015803
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 45; 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 10728
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10725
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 550264.3125
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$SPLASH: splash10-0006-4900000000-1ae2c02cd0c7d8f9935c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 2.45
  59.0494 C3H7O+ 1 59.0491 3.58
  65.0386 C5H5+ 1 65.0386 0.17
  69.0699 C5H9+ 1 69.0699 -0.25
  79.0542 C6H7+ 1 79.0542 0.04
  81.0699 C6H9+ 1 81.0699 0.85
  83.0494 C5H7O+ 1 83.0491 3.18
  91.0543 C7H7+ 1 91.0542 0.85
  93.07 C7H9+ 1 93.0699 0.81
  95.0492 C6H7O+ 1 95.0491 1.1
  95.0855 C7H11+ 1 95.0855 0.2
  103.0547 C8H7+ 1 103.0542 4.95
  105.0335 C7H5O+ 1 105.0335 0.52
  105.0698 C8H9+ 1 105.0699 -0.72
  107.0857 C8H11+ 1 107.0855 1.72
  109.065 C7H9O+ 1 109.0648 1.78
  109.1015 C8H13+ 1 109.1012 3.17
  115.0544 C9H7+ 1 115.0542 1.88
  117.07 C9H9+ 1 117.0699 0.81
  119.0857 C9H11+ 1 119.0855 1.06
  121.0649 C8H9O+ 1 121.0648 1.18
  121.1013 C9H13+ 1 121.1012 0.98
  123.1168 C9H15+ 1 123.1168 -0.02
  125.0598 C7H9O2+ 1 125.0597 1.09
  128.0621 C10H8+ 1 128.0621 0.22
  129.0701 C10H9+ 1 129.0699 1.79
  131.0857 C10H11+ 1 131.0855 1
  133.1013 C10H13+ 1 133.1012 1.15
  135.0809 C9H11O+ 1 135.0804 3.06
  135.1171 C10H15+ 1 135.1168 1.75
  139.1123 C9H15O+ 1 139.1117 4.26
  141.07 C11H9+ 1 141.0699 0.6
  143.0856 C11H11+ 1 143.0855 0.63
  147.0808 C10H11O+ 1 147.0804 2.1
  149.0964 C10H13O+ 1 149.0961 2.11
  153.07 C12H9+ 1 153.0699 0.68
  155.0857 C12H11+ 1 155.0855 1.4
  157.1012 C12H13+ 1 157.1012 -0.03
  159.0807 C11H11O+ 1 159.0804 1.79
  159.1172 C12H15+ 1 159.1168 2.31
  161.0962 C11H13O+ 1 161.0961 0.77
  161.1332 C12H17+ 1 161.1325 4.41
  171.0806 C12H11O+ 1 171.0804 0.65
  173.0961 C12H13O+ 1 173.0961 -0.12
  173.1332 C13H17+ 1 173.1325 3.98
  175.1485 C13H19+ 1 175.1481 1.88
  178.0788 C14H10+ 1 178.0777 5.92
  183.1171 C14H15+ 1 183.1168 1.43
  187.1123 C13H15O+ 1 187.1117 2.74
  197.1323 C15H17+ 1 197.1325 -0.95
  199.112 C14H15O+ 1 199.1117 1.53
  201.1278 C14H17O+ 1 201.1274 2.02
  202.1354 C14H18O+ 1 202.1352 1.06
  203.1431 C14H19O+ 1 203.143 0.17
  205.1229 C13H17O2+ 1 205.1223 2.87
  219.1176 C17H15+ 1 219.1168 3.44
  225.128 C16H17O+ 1 225.1274 2.72
  247.1343 C15H19O3+ 1 247.1329 5.91
  251.1438 C18H19O+ 1 251.143 2.96
  293.1903 C21H25O+ 1 293.19 1.16
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.0544 3250.4 29
  59.0494 3958.4 35
  65.0386 1993.8 17
  69.0699 8251 73
  79.0542 5743 51
  81.0699 10702 95
  83.0494 4057.2 36
  91.0543 111709.4 999
  93.07 8644 77
  95.0492 4546.9 40
  95.0855 8946.8 80
  103.0547 1956.2 17
  105.0335 22392.6 200
  105.0698 8505.8 76
  107.0857 5980.9 53
  109.065 5493.7 49
  109.1015 3594 32
  115.0544 7307.5 65
  117.07 6740.3 60
  119.0857 10413.6 93
  121.0649 9984.6 89
  121.1013 27037.2 241
  123.1168 4009.8 35
  125.0598 1822 16
  128.0621 28024.3 250
  129.0701 6052.3 54
  131.0857 4083.2 36
  133.1013 5146.9 46
  135.0809 4820.6 43
  135.1171 7811.2 69
  139.1123 2700.5 24
  141.07 3536.8 31
  143.0856 66921.9 598
  147.0808 5915.7 52
  149.0964 10302.9 92
  153.07 2518.8 22
  155.0857 1946.1 17
  157.1012 2171.5 19
  159.0807 5856.1 52
  159.1172 6347.5 56
  161.0962 4751.7 42
  161.1332 2528.4 22
  171.0806 39461.9 352
  173.0961 2980.3 26
  173.1332 4631.8 41
  175.1485 3654.2 32
  178.0788 2114.9 18
  183.1171 2535.7 22
  187.1123 2180.8 19
  197.1323 3635.7 32
  199.112 3790.6 33
  201.1278 2691.8 24
  202.1354 3357 30
  203.1431 2649.2 23
  205.1229 2662.5 23
  219.1176 1759.6 15
  225.128 2310.1 20
  247.1343 3335.1 29
  251.1438 2727.6 24
  293.1903 2633.8 23
//