ACCESSION: MSBNK-LCSB-LU017205
RECORD_TITLE: 4,4`-Sulfonylbis[2-(prop-2-en-1-yl)phenol]; LC-ESI-QFT; MS2; CE: 75; 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 8857
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8855
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4017739.8125
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: splash10-0fb9-9600000000-91248fa52c8b1f99ffdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.59
51.023 C4H3+ 1 51.0229 1.28
53.0023 C3HO+ 1 53.0022 1.46
53.0386 C4H5+ 1 53.0386 1.23
55.0179 C3H3O+ 1 55.0178 0.87
63.0229 C5H3+ 1 63.0229 0.3
65.0386 C5H5+ 1 65.0386 -0.18
66.0464 C5H6+ 1 66.0464 -0.17
67.0541 C5H7+ 1 67.0542 -1.19
68.997 C3HO2+ 1 68.9971 -1.34
77.0385 C6H5+ 1 77.0386 -0.74
78.0464 C6H6+ 1 78.0464 0.08
79.0542 C6H7+ 1 79.0542 -0.35
81.0335 C5H5O+ 1 81.0335 -0.17
81.0697 C6H9+ 1 81.0699 -2.16
83.0127 C4H3O2+ 1 83.0128 -0.12
89.0386 C7H5+ 1 89.0386 -0.22
90.0464 C7H6+ 1 90.0464 -0.36
91.0543 C7H7+ 1 91.0542 0.26
93.0336 C6H5O+ 1 93.0335 1.15
93.07 C7H9+ 1 93.0699 0.81
94.0413 C6H6O+ 1 94.0413 -0.14
95.0492 C6H7O+ 1 95.0491 0.13
97.0107 C5H5S+ 1 97.0106 0.16
102.0462 C8H6+ 1 102.0464 -1.62
103.0542 C8H7+ 1 103.0542 0.07
104.062 C8H8+ 1 104.0621 -0.4
105.0699 C8H9+ 1 105.0699 0.08
107.0491 C7H7O+ 1 107.0491 0.02
109.0285 C6H5O2+ 1 109.0284 0.81
109.0648 C7H9O+ 1 109.0648 0.1
110.0362 C6H6O2+ 1 110.0362 0.14
111.0441 C6H7O2+ 1 111.0441 0.32
115.0542 C9H7+ 1 115.0542 0.09
116.0621 C9H8+ 1 116.0621 0.06
117.07 C9H9+ 1 117.0699 1.33
118.0413 C8H6O+ 1 118.0413 -0.06
119.0493 C8H7O+ 1 119.0491 1.13
121.0648 C8H9O+ 1 121.0648 0.05
125.0056 C6H5OS+ 1 125.0056 0.59
128.062 C10H8+ 1 128.0621 -0.61
131.0492 C9H7O+ 1 131.0491 0.48
132.057 C9H8O+ 1 132.057 0.39
133.0648 C9H9O+ 1 133.0648 -0.16
134.0727 C9H10O+ 1 134.0726 0.78
135.0439 C8H7O2+ 1 135.0441 -1.06
141.0005 C6H5O2S+ 1 141.0005 -0.03
141.0698 C11H9+ 1 141.0699 -0.37
144.0568 C10H8O+ 1 144.057 -1.41
145.0649 C10H9O+ 1 145.0648 0.83
149.0598 C9H9O2+ 1 149.0597 0.43
150.0676 C9H10O2+ 1 150.0675 0.65
151.0753 C9H11O2+ 1 151.0754 -0.54
152.0621 C12H8+ 1 152.0621 0.26
153.0697 C12H9+ 1 153.0699 -1.02
154.0084 C7H6O2S+ 1 154.0083 0.81
169.0649 C12H9O+ 1 169.0648 0.7
170.0729 C12H10O+ 1 170.0726 1.62
181.0648 C13H9O+ 1 181.0648 -0.06
197.0598 C13H9O2+ 1 197.0597 0.3
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
50.0151 5226.5 3
51.023 7078.2 4
53.0023 14536 9
53.0386 195523.8 124
55.0179 321869.3 205
63.0229 2396.7 1
65.0386 141960.8 90
66.0464 7942.9 5
67.0541 7367.2 4
68.997 6415.3 4
77.0385 70233.1 44
78.0464 18734.5 11
79.0542 1565972.6 999
81.0335 32228.8 20
81.0697 3679.7 2
83.0127 2891.6 1
89.0386 16206.4 10
90.0464 8445 5
91.0543 196094.6 125
93.0336 6527.4 4
93.07 39252.4 25
94.0413 32355.5 20
95.0492 657735.5 419
97.0107 13781.5 8
102.0462 11645.5 7
103.0542 977296.4 623
104.062 18658.7 11
105.0699 374217.9 238
107.0491 100763.6 64
109.0285 23533 15
109.0648 4293.5 2
110.0362 3181.2 2
111.0441 30542.9 19
115.0542 368472.5 235
116.0621 9094.5 5
117.07 10362.1 6
118.0413 31398.9 20
119.0493 24687.3 15
121.0648 59059.4 37
125.0056 4011.9 2
128.062 4020.6 2
131.0492 87290.6 55
132.057 37102 23
133.0648 44942.8 28
134.0727 3180.8 2
135.0439 7413.2 4
141.0005 4739.8 3
141.0698 9159.1 5
144.0568 3875 2
145.0649 10397.3 6
149.0598 54809 34
150.0676 2758.8 1
151.0753 23007.1 14
152.0621 11014.1 7
153.0697 8895.1 5
154.0084 5254.9 3
169.0649 23816.2 15
170.0729 6955.7 4
181.0648 6983.9 4
197.0598 6823.4 4
//
