ACCESSION: MSBNK-LCSB-LU017204
RECORD_TITLE: 4,4`-Sulfonylbis[2-(prop-2-en-1-yl)phenol]; LC-ESI-QFT; MS2; CE: 60; 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 8874
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8873
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4472424.375
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: splash10-0kdi-7900000000-896a36d74b1231793411
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.27
51.023 C4H3+ 1 51.0229 1.21
53.0023 C3HO+ 1 53.0022 1.25
53.0387 C4H5+ 1 53.0386 1.45
55.0179 C3H3O+ 1 55.0178 1.14
63.0227 C5H3+ 1 63.0229 -4.12
65.0386 C5H5+ 1 65.0386 -0.3
66.0464 C5H6+ 1 66.0464 -0.64
67.0542 C5H7+ 1 67.0542 -1.08
68.9971 C3HO2+ 1 68.9971 -0.34
71.0127 C3H3O2+ 1 71.0128 -0.41
77.0385 C6H5+ 1 77.0386 -1.33
78.0464 C6H6+ 1 78.0464 -0.22
79.0542 C6H7+ 1 79.0542 -0.25
81.0336 C5H5O+ 1 81.0335 0.77
81.0698 C6H9+ 1 81.0699 -1.22
83.0126 C4H3O2+ 1 83.0128 -1.87
89.0385 C7H5+ 1 89.0386 -0.91
91.0543 C7H7+ 1 91.0542 0.34
93.0335 C6H5O+ 1 93.0335 0.49
93.0699 C7H9+ 1 93.0699 0.73
94.0413 C6H6O+ 1 94.0413 -0.38
95.0492 C6H7O+ 1 95.0491 0.38
97.0106 C5H5S+ 1 97.0106 -0.54
102.0464 C8H6+ 1 102.0464 0.33
103.0543 C8H7+ 1 103.0542 0.29
104.0621 C8H8+ 1 104.0621 0.47
105.0699 C8H9+ 1 105.0699 0.37
107.0492 C7H7O+ 1 107.0491 0.16
109.0285 C6H5O2+ 1 109.0284 0.46
109.0648 C7H9O+ 1 109.0648 0.45
110.0362 C6H6O2+ 1 110.0362 0.01
111.0441 C6H7O2+ 1 111.0441 0.39
115.0543 C9H7+ 1 115.0542 0.29
116.0622 C9H8+ 1 116.0621 1.04
117.0699 C9H9+ 1 117.0699 0.03
118.0413 C8H6O+ 1 118.0413 -0.06
119.0492 C8H7O+ 1 119.0491 0.3
121.0648 C8H9O+ 1 121.0648 0.23
122.0362 C7H6O2+ 1 122.0362 0.09
123.0442 C7H7O2+ 1 123.0441 0.86
123.0803 C8H11O+ 1 123.0804 -1.26
128.0623 C10H8+ 1 128.0621 2.25
131.0492 C9H7O+ 1 131.0491 0.6
132.057 C9H8O+ 1 132.057 0.5
133.0648 C9H9O+ 1 133.0648 0.07
134.0729 C9H10O+ 1 134.0726 2.14
135.0439 C8H7O2+ 1 135.0441 -0.83
141.0006 C6H5O2S+ 1 141.0005 1.16
141.0698 C11H9+ 1 141.0699 -0.48
144.0575 C10H8O+ 1 144.057 3.46
145.0647 C10H9O+ 1 145.0648 -0.86
149.0598 C9H9O2+ 1 149.0597 0.43
150.0677 C9H10O2+ 1 150.0675 1.26
151.0754 C9H11O2+ 1 151.0754 0.16
152.0619 C12H8+ 1 152.0621 -1.15
153.0698 C12H9+ 1 153.0699 -0.22
154.0083 C7H6O2S+ 1 154.0083 -0.28
156.9956 C6H5O3S+ 1 156.9954 1.11
159.0806 C11H11O+ 1 159.0804 1.22
165.07 C13H9+ 1 165.0699 0.5
169.0648 C12H9O+ 1 169.0648 0.34
170.0727 C12H10O+ 1 170.0726 0.36
173.0959 C12H13O+ 1 173.0961 -0.91
181.0318 C9H9O2S+ 1 181.0318 -0.09
181.0648 C13H9O+ 1 181.0648 -0.15
197.0266 C9H9O3S+ 1 197.0267 -0.5
197.0602 C13H9O2+ 2 197.0597 2.7
198.0675 C13H10O2+ 1 198.0675 -0.14
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0152 3019.1 1
51.023 5759.3 3
53.0023 10893.5 6
53.0387 97378.9 62
55.0179 362495.8 232
63.0227 2490.6 1
65.0386 71993 46
66.0464 3784.8 2
67.0542 6215.7 3
68.9971 3907.7 2
71.0127 5060.1 3
77.0385 32824 21
78.0464 6974.3 4
79.0542 1555694.8 999
81.0336 13523.6 8
81.0698 3765 2
83.0126 3728.2 2
89.0385 5074.6 3
91.0543 140137.4 89
93.0335 6291.7 4
93.0699 43223.5 27
94.0413 18179.7 11
95.0492 362891 233
97.0106 6053.3 3
102.0464 3065.3 1
103.0543 992936.4 637
104.0621 13867.2 8
105.0699 837577.9 537
107.0492 114383 73
109.0285 44356.7 28
109.0648 6597.7 4
110.0362 6899 4
111.0441 46381.4 29
115.0543 327992 210
116.0622 7609 4
117.0699 13907.4 8
118.0413 20894.2 13
119.0492 37802.6 24
121.0648 70739.1 45
122.0362 3114.2 1
123.0442 6997.1 4
123.0803 5454.6 3
128.0623 4356.5 2
131.0492 69066.7 44
132.057 47760.6 30
133.0648 96383.5 61
134.0729 11621.6 7
135.0439 13207.1 8
141.0006 8010 5
141.0698 3240.5 2
144.0575 3068.2 1
145.0647 14071 9
149.0598 230459.2 147
150.0677 12006.6 7
151.0754 119561.1 76
152.0619 4484.3 2
153.0698 9763.6 6
154.0083 6591.5 4
156.9956 9524.1 6
159.0806 5811.9 3
165.07 3829.6 2
169.0648 9709.1 6
170.0727 14665.2 9
173.0959 3785.3 2
181.0318 4603 2
181.0648 7481.9 4
197.0266 4501.9 2
197.0602 7370.6 4
198.0675 10630.1 6
//
