ACCESSION: MSBNK-LCSB-LU015801
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 15; 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 10714
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10710
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 960940.484375
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: splash10-0079-0529000000-671a43e7ee595e434f4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.34
95.0855 C7H11+ 1 95.0855 -0.44
117.0702 C9H9+ 1 117.0699 2.51
119.0858 C9H11+ 1 119.0855 2.47
121.1013 C9H13+ 1 121.1012 1.3
123.117 C9H15+ 1 123.1168 1.53
135.117 C10H15+ 1 135.1168 1.07
139.112 C9H15O+ 1 139.1117 1.96
141.0914 C8H13O2+ 1 141.091 2.79
143.0855 C11H11+ 1 143.0855 -0.22
149.0964 C10H13O+ 1 149.0961 2.01
159.0805 C11H11O+ 1 159.0804 0.16
159.117 C12H15+ 1 159.1168 0.88
167.1066 C10H15O2+ 1 167.1067 -0.18
171.0805 C12H11O+ 1 171.0804 0.29
173.096 C12H13O+ 1 173.0961 -0.29
175.1487 C13H19+ 1 175.1481 3.27
185.0961 C13H13O+ 1 185.0961 0.09
187.111 C13H15O+ 1 187.1117 -4.03
199.1119 C14H15O+ 1 199.1117 0.84
203.1432 C14H19O+ 1 203.143 0.55
205.1223 C13H17O2+ 1 205.1223 -0.25
225.1273 C16H17O+ 1 225.1274 -0.33
226.135 C16H18O+ 1 226.1352 -0.98
237.1274 C17H17O+ 1 237.1274 -0.05
239.1434 C17H19O+ 1 239.143 1.46
251.1433 C18H19O+ 1 251.143 1.08
275.1793 C21H23+ 1 275.1794 -0.53
283.1318 C18H19O3+ 1 283.1329 -3.74
293.1901 C21H25O+ 1 293.19 0.33
321.1849 C22H25O2+ 1 321.1849 0.05
339.1957 C22H27O3+ 1 339.1955 0.57
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
91.0543 9966.2 32
95.0855 2037.7 6
117.0702 1906.8 6
119.0858 2287.2 7
121.1013 11737.7 38
123.117 1812.9 5
135.117 4059 13
139.112 4125 13
141.0914 2342.8 7
143.0855 2945.4 9
149.0964 4465.7 14
159.0805 2626.3 8
159.117 2603.9 8
167.1066 20300.8 66
171.0805 121106.4 393
173.096 2343.3 7
175.1487 8262.2 26
185.0961 3674.8 11
187.111 1728.6 5
199.1119 6601.3 21
203.1432 9099.4 29
205.1223 3555.4 11
225.1273 13758.2 44
226.135 3274.6 10
237.1274 2727.8 8
239.1434 8675.8 28
251.1433 8070.8 26
275.1793 3069.4 9
283.1318 3129.7 10
293.1901 39390.6 128
321.1849 33087.1 107
339.1957 307082.4 999
//
