ACCESSION: MSBNK-LCSB-LU017206
RECORD_TITLE: 4,4`-Sulfonylbis[2-(prop-2-en-1-yl)phenol]; 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 172
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 8854
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8852
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]
CH$NAME: Phenol, 4,4'-sulfonylbis[2-(2-propenyl)-
CH$NAME: 4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H18O4S
CH$EXACT_MASS: 330.0926
CH$SMILES: OC1=C(CC=C)C=C(C=C1)S(=O)(=O)C1=CC(CC=C)=C(O)C=C1
CH$IUPAC: InChI=1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
CH$LINK: CAS
41481-66-7
CH$LINK: PUBCHEM
CID:833466
CH$LINK: INCHIKEY
MTMKZABGIQJAEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
727854
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 17.082 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 331.0999
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4403032.9375
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: splash10-0fba-9400000000-e39cc42c20f49edf7f96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.59
51.023 C4H3+ 1 51.0229 0.68
53.0022 C3HO+ 1 53.0022 1.03
53.0386 C4H5+ 1 53.0386 0.51
55.0179 C3H3O+ 1 55.0178 0.38
63.0228 C5H3+ 1 63.0229 -1.64
65.0385 C5H5+ 1 65.0386 -1
66.0463 C5H6+ 1 66.0464 -1.21
67.0541 C5H7+ 1 67.0542 -1.99
68.997 C3HO2+ 1 68.9971 -1.11
77.0385 C6H5+ 1 77.0386 -1.53
78.0463 C6H6+ 1 78.0464 -1.1
79.0542 C6H7+ 1 79.0542 -0.93
81.0335 C5H5O+ 1 81.0335 -0.36
81.0698 C6H9+ 1 81.0699 -0.93
89.0385 C7H5+ 1 89.0386 -0.57
90.0464 C7H6+ 1 90.0464 -0.45
91.0542 C7H7+ 1 91.0542 -0.41
93.0698 C7H9+ 1 93.0699 -1.08
94.0413 C6H6O+ 1 94.0413 -0.38
95.0491 C6H7O+ 1 95.0491 -0.51
97.0106 C5H5S+ 1 97.0106 -0.39
102.0465 C8H6+ 1 102.0464 0.48
103.0542 C8H7+ 1 103.0542 -0.45
104.062 C8H8+ 1 104.0621 -0.26
105.0698 C8H9+ 1 105.0699 -0.5
107.0491 C7H7O+ 1 107.0491 -0.48
109.0284 C6H5O2+ 1 109.0284 0.18
109.0648 C7H9O+ 1 109.0648 -0.25
110.0363 C6H6O2+ 1 110.0362 0.35
111.0441 C6H7O2+ 1 111.0441 0.39
115.0542 C9H7+ 1 115.0542 -0.44
116.0621 C9H8+ 1 116.0621 0.06
117.0699 C9H9+ 1 117.0699 0.16
118.0413 C8H6O+ 1 118.0413 -0.38
119.0493 C8H7O+ 1 119.0491 0.94
121.0647 C8H9O+ 1 121.0648 -0.77
122.0365 C7H6O2+ 1 122.0362 1.9
128.0619 C10H8+ 1 128.0621 -1.44
131.0491 C9H7O+ 1 131.0491 -0.45
132.0569 C9H8O+ 1 132.057 -0.42
133.0648 C9H9O+ 1 133.0648 -0.16
135.0442 C8H7O2+ 1 135.0441 1.09
141.0697 C11H9+ 1 141.0699 -1.35
144.0564 C10H8O+ 1 144.057 -4.06
145.0647 C10H9O+ 1 145.0648 -0.33
149.0595 C9H9O2+ 1 149.0597 -1.51
151.0753 C9H11O2+ 1 151.0754 -0.54
152.0617 C12H8+ 1 152.0621 -2.05
153.0701 C12H9+ 1 153.0699 1.18
165.0697 C13H9+ 1 165.0699 -1.17
169.0645 C12H9O+ 1 169.0648 -1.55
170.0725 C12H10O+ 1 170.0726 -0.54
181.0648 C13H9O+ 1 181.0648 -0.06
197.0595 C13H9O2+ 1 197.0597 -1.17
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
50.0151 10488.9 7
51.023 12778.5 9
53.0022 18848.3 14
53.0386 321407.9 244
55.0179 257699.8 195
63.0228 8401.8 6
65.0385 213799 162
66.0463 18478.4 14
67.0541 15039 11
68.997 8044.7 6
77.0385 150483.4 114
78.0463 33940 25
79.0542 1315606.8 999
81.0335 48312.1 36
81.0698 6022 4
89.0385 61813.2 46
90.0464 18084.3 13
91.0542 254000 192
93.0698 21584.1 16
94.0413 51993.9 39
95.0491 986114.2 748
97.0106 17724.5 13
102.0465 22902.5 17
103.0542 786820.2 597
104.062 31895.4 24
105.0698 157125.5 119
107.0491 100264.2 76
109.0284 12777.4 9
109.0648 8863.9 6
110.0363 4549.3 3
111.0441 14972.7 11
115.0542 395641.8 300
116.0621 13535 10
117.0699 14282.8 10
118.0413 35929.8 27
119.0493 16104.3 12
121.0647 28156.2 21
122.0365 2788.4 2
128.0619 6658.4 5
131.0491 90120.5 68
132.0569 22813 17
133.0648 24604 18
135.0442 2813.2 2
141.0697 15470.4 11
144.0564 3241.9 2
145.0647 4547.2 3
149.0595 16536.6 12
151.0753 3399.7 2
152.0617 18894.2 14
153.0701 10459.2 7
165.0697 3423.7 2
169.0645 14018.4 10
170.0725 3836.5 2
181.0648 5405.4 4
197.0595 4849.3 3
//
