ACCESSION: MSBNK-LCSB-LU017203
RECORD_TITLE: 4,4`-Sulfonylbis[2-(prop-2-en-1-yl)phenol]; LC-ESI-QFT; MS2; CE: 45; 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 8903
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8901
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3755856.5
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: splash10-0pdj-3900000000-f359930412da2cb0faf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.33
53.0022 C3HO+ 1 53.0022 0.74
53.0386 C4H5+ 1 53.0386 1.3
55.0179 C3H3O+ 1 55.0178 1.01
65.0385 C5H5+ 1 65.0386 -0.65
67.0542 C5H7+ 1 67.0542 0.06
68.9971 C3HO2+ 1 68.9971 -0.23
71.0128 C3H3O2+ 1 71.0128 0.13
77.0384 C6H5+ 1 77.0386 -2.82
79.0542 C6H7+ 1 79.0542 -0.25
81.0335 C5H5O+ 1 81.0335 -0.08
81.0699 C6H9+ 1 81.0699 0.76
91.0543 C7H7+ 1 91.0542 0.43
93.0337 C6H5O+ 1 93.0335 2.62
93.0699 C7H9+ 1 93.0699 0.65
94.0411 C6H6O+ 1 94.0413 -1.84
95.0491 C6H7O+ 1 95.0491 0.05
103.0542 C8H7+ 1 103.0542 0.14
104.0622 C8H8+ 1 104.0621 1.87
105.0699 C8H9+ 1 105.0699 0.37
107.0491 C7H7O+ 1 107.0491 0.02
109.0285 C6H5O2+ 1 109.0284 0.6
110.0363 C6H6O2+ 1 110.0362 0.84
111.0441 C6H7O2+ 1 111.0441 0.39
115.0543 C9H7+ 1 115.0542 0.22
116.0621 C9H8+ 1 116.0621 0.65
117.0699 C9H9+ 1 117.0699 -0.03
118.0414 C8H6O+ 1 118.0413 0.4
119.0491 C8H7O+ 1 119.0491 -0.34
121.0648 C8H9O+ 1 121.0648 0.17
123.044 C7H7O2+ 1 123.0441 -0.63
123.0805 C8H11O+ 1 123.0804 0.6
125.0055 C6H5OS+ 1 125.0056 -0.51
125.0597 C7H9O2+ 1 125.0597 -0.25
131.0493 C9H7O+ 1 131.0491 0.95
132.057 C9H8O+ 1 132.057 0.27
133.0648 C9H9O+ 1 133.0648 -0.04
134.0726 C9H10O+ 1 134.0726 -0.36
135.0439 C8H7O2+ 1 135.0441 -0.83
141.0005 C6H5O2S+ 1 141.0005 0.3
144.0566 C10H8O+ 1 144.057 -2.26
145.0648 C10H9O+ 1 145.0648 0.3
149.0598 C9H9O2+ 1 149.0597 0.53
150.0676 C9H10O2+ 1 150.0675 0.65
151.0754 C9H11O2+ 1 151.0754 0.26
153.0698 C12H9+ 1 153.0699 -0.72
154.0084 C7H6O2S+ 1 154.0083 0.91
156.9954 C6H5O3S+ 1 156.9954 0.33
159.0806 C11H11O+ 1 159.0804 1.12
162.068 C10H10O2+ 1 162.0675 3.01
170.0728 C12H10O+ 1 170.0726 1.17
171.0113 C7H7O3S+ 1 171.011 1.38
173.0963 C12H13O+ 1 173.0961 1.3
174.104 C12H14O+ 1 174.1039 0.43
181.0319 C9H9O2S+ 1 181.0318 0.75
181.065 C13H9O+ 1 181.0648 1.12
183.0119 C8H7O3S+ 1 183.011 4.83
197.0268 C9H9O3S+ 1 197.0267 0.35
198.0675 C13H10O2+ 1 198.0675 0.09
263.0377 C13H11O4S+ 2 263.0373 1.75
275.0367 C14H11O4S+ 2 275.0373 -2.01
303.0683 C16H15O4S+ 1 303.0686 -0.81
331.1006 C18H19O4S+ 1 331.0999 2.39
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
51.023 3494.2 3
53.0022 6643.9 6
53.0386 30458.9 31
55.0179 248518 254
65.0385 29434.3 30
67.0542 14370.9 14
68.9971 8189.5 8
71.0128 8615.2 8
77.0384 16652.2 17
79.0542 863299.8 883
81.0335 6987.4 7
81.0699 10092.1 10
91.0543 64913.9 66
93.0337 5486.1 5
93.0699 17940.8 18
94.0411 4788.1 4
95.0491 86990.2 89
103.0542 510746.5 522
104.0622 4561 4
105.0699 976239.1 999
107.0491 81438 83
109.0285 54866.2 56
110.0363 17547.3 17
111.0441 40881.7 41
115.0543 195981.7 200
116.0621 3276.8 3
117.0699 8265.9 8
118.0414 19484.5 19
119.0491 25646.6 26
121.0648 42936.2 43
123.044 22986.8 23
123.0805 3148.6 3
125.0055 2675.6 2
125.0597 3568 3
131.0493 49334.2 50
132.057 39234.5 40
133.0648 194231.8 198
134.0726 20532.8 21
135.0439 11501.6 11
141.0005 5343.1 5
144.0566 2606.4 2
145.0648 27938.6 28
149.0598 721294.4 738
150.0676 43945.7 44
151.0754 355216 363
153.0698 6777.1 6
154.0084 9699.6 9
156.9954 80303.2 82
159.0806 14893 15
162.068 14202.3 14
170.0728 5376 5
171.0113 4562.1 4
173.0963 5619.6 5
174.104 5803.9 5
181.0319 7386 7
181.065 8909.3 9
183.0119 3392.9 3
197.0268 153226.5 156
198.0675 16005 16
263.0377 7430.4 7
275.0367 3971.3 4
303.0683 8312.7 8
331.1006 6985.2 7
//
