ACCESSION: MSBNK-LCSB-LU015802
RECORD_TITLE: Resmethrin; LC-ESI-QFT; MS2; CE: 30; 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 10738
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10736
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1660874.34375
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: splash10-00dl-2920000000-fb9e14e2b14e54cc23ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 2.72
59.0492 C3H7O+ 1 59.0491 0.35
69.0698 C5H9+ 1 69.0699 -1.24
81.0699 C6H9+ 1 81.0699 -0.18
83.0491 C5H7O+ 1 83.0491 -0.59
91.0543 C7H7+ 1 91.0542 1.26
93.0701 C7H9+ 1 93.0699 2.37
95.0493 C6H7O+ 1 95.0491 1.82
95.0858 C7H11+ 1 95.0855 3.17
105.0336 C7H5O+ 1 105.0335 1.1
105.0701 C8H9+ 1 105.0699 2.25
107.0857 C8H11+ 1 107.0855 1.58
109.0649 C7H9O+ 1 109.0648 1.01
109.1011 C8H13+ 1 109.1012 -0.33
117.07 C9H9+ 1 117.0699 1.01
119.0857 C9H11+ 1 119.0855 1.13
121.065 C8H9O+ 1 121.0648 1.68
121.1013 C9H13+ 1 121.1012 0.86
123.1169 C9H15+ 1 123.1168 0.29
125.0598 C7H9O2+ 1 125.0597 0.42
128.0622 C10H8+ 1 128.0621 1.06
131.0856 C10H11+ 1 131.0855 0.3
133.1014 C10H13+ 1 133.1012 1.5
135.0806 C9H11O+ 1 135.0804 1.14
135.1168 C10H15+ 1 135.1168 -0.51
139.1119 C9H15O+ 1 139.1117 1.19
141.0912 C8H13O2+ 1 141.091 1.6
143.0857 C11H11+ 1 143.0855 1.27
145.1013 C11H13+ 1 145.1012 0.87
149.0963 C10H13O+ 1 149.0961 1.6
155.0857 C12H11+ 1 155.0855 0.91
157.1014 C12H13+ 1 157.1012 1.52
159.0807 C11H11O+ 1 159.0804 1.6
159.1168 C12H15+ 1 159.1168 0.11
161.0963 C11H13O+ 1 161.0961 1.44
161.1326 C12H17+ 1 161.1325 1
167.1068 C10H15O2+ 1 167.1067 0.65
171.0806 C12H11O+ 1 171.0804 1
173.0962 C12H13O+ 1 173.0961 0.59
173.1328 C13H17+ 1 173.1325 1.86
175.1486 C13H19+ 1 175.1481 2.66
183.1166 C14H15+ 1 183.1168 -1.24
185.0962 C13H13O+ 1 185.0961 0.51
187.1122 C13H15O+ 1 187.1117 2.42
197.1328 C15H17+ 1 197.1325 1.61
199.1118 C14H15O+ 1 199.1117 0.23
201.1275 C14H17O+ 1 201.1274 0.5
202.1356 C14H18O+ 1 202.1352 2.11
203.1435 C14H19O+ 1 203.143 2.13
205.1225 C13H17O2+ 1 205.1223 0.79
219.1178 C17H15+ 1 219.1168 4.35
225.1276 C16H17O+ 1 225.1274 0.96
226.1354 C16H18O+ 1 226.1352 0.77
237.1273 C17H17O+ 1 237.1274 -0.31
239.1433 C17H19O+ 1 239.143 1.02
247.1332 C15H19O3+ 1 247.1329 1.47
251.1432 C18H19O+ 1 251.143 0.71
275.1794 C21H23+ 1 275.1794 -0.2
283.1318 C18H19O3+ 1 283.1329 -3.74
293.1903 C21H25O+ 1 293.19 1.16
321.1847 C22H25O2+ 1 321.1849 -0.62
339.1958 C22H27O3+ 1 339.1955 0.93
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
55.0544 2415.4 17
59.0492 4048 28
69.0698 3794.1 26
81.0699 6652.2 46
83.0491 4960.1 34
91.0543 93278.1 657
93.0701 3670.5 25
95.0493 4720.4 33
95.0858 8218.5 57
105.0336 7077.3 49
105.0701 4746.5 33
107.0857 9211.4 64
109.0649 1958.9 13
109.1011 2026.6 14
117.07 4893.1 34
119.0857 8546.6 60
121.065 6209.3 43
121.1013 46793.6 329
123.1169 9614.4 67
125.0598 3298.9 23
128.0622 2686.9 18
131.0856 2573.4 18
133.1014 4793.3 33
135.0806 2275.7 16
135.1168 12711.6 89
139.1119 10491.1 73
141.0912 5688.9 40
143.0857 54329 382
145.1013 1850 13
149.0963 28543 201
155.0857 2412.6 17
157.1014 3184.6 22
159.0807 3537.2 24
159.1168 12052.5 84
161.0963 4389.1 30
161.1326 3337.9 23
167.1068 10622.6 74
171.0806 141711.7 999
173.0962 3705.5 26
173.1328 7545.9 53
175.1486 9812.3 69
183.1166 1777.8 12
185.0962 4665.7 32
187.1122 2801.6 19
197.1328 8143.3 57
199.1118 12542.7 88
201.1275 2308.4 16
202.1356 2682.6 18
203.1435 13273 93
205.1225 4813.8 33
219.1178 1941.2 13
225.1276 17053.9 120
226.1354 5341 37
237.1273 5592.2 39
239.1433 13117.9 92
247.1332 5847.2 41
251.1432 7783.3 54
275.1794 3361.7 23
283.1318 2799.8 19
293.1903 37712.2 265
321.1847 8420 59
339.1958 19982.1 140
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