ACCESSION: MSBNK-LCSB-LU017256
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 4168
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4165
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 NEGATIVE
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 17.057 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 329.0853
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0853
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41895613.49023
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: splash10-001s-1900000000-f5b57314a89eddc1cf2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.04
65.0033 C4HO- 1 65.0033 -0.35
65.0397 C5H5- 1 65.0397 0.68
67.0189 C4H3O- 1 67.0189 -1.14
68.9981 C3HO2- 1 68.9982 -1.11
79.0191 C5H3O- 1 79.0189 1.77
79.9574 O3S- 1 79.9574 0.82
80.9982 C4HO2- 1 80.9982 -0.23
81.0346 C5H5O- 1 81.0346 0.13
91.019 C6H3O- 1 91.0189 0.62
91.0553 C7H7- 1 91.0553 -0.74
93.0346 C6H5O- 1 93.0346 0.08
94.0424 C6H6O- 1 94.0424 -0.5
95.0139 C5H3O2- 1 95.0139 0.11
98.0011 C4H2O3- 1 98.0009 1.6
102.0475 C8H6- 1 102.0475 -0.39
103.0553 C8H7- 1 103.0553 0.05
105.0345 C7H5O- 1 105.0346 -0.97
106.0424 C7H6O- 1 106.0424 0.06
107.0502 C7H7O- 1 107.0502 -0.13
108.0217 C6H4O2- 1 108.0217 -0.02
109.0295 C6H5O2- 1 109.0295 -0.06
110.0371 C6H6O2- 1 110.0373 -2.11
117.0346 C8H5O- 1 117.0346 -0.07
118.0423 C8H6O- 1 118.0424 -0.55
119.0503 C8H7O- 1 119.0502 0.13
121.0295 C7H5O2- 1 121.0295 -0.3
122.0371 C7H6O2- 1 122.0373 -1.64
123.0087 C6H3O3- 1 123.0088 -0.17
123.0452 C7H7O2- 1 123.0452 0.69
130.0424 C9H6O- 1 130.0424 -0.12
131.0502 C9H7O- 1 131.0502 -0.09
132.058 C9H8O- 1 132.0581 -0.18
133.0295 C8H5O2- 1 133.0295 0.03
133.0659 C9H9O- 1 133.0659 -0.27
134.0373 C8H6O2- 1 134.0373 0.16
135.0452 C8H7O2- 1 135.0452 0.07
137.0244 C7H5O3- 1 137.0244 0.18
138.0323 C7H6O3- 1 138.0322 0.64
145.0293 C9H5O2- 1 145.0295 -1.42
146.0371 C9H6O2- 1 146.0373 -1.81
147.0452 C9H7O2- 1 147.0452 0.61
148.053 C9H8O2- 1 148.053 0.21
149.0244 C8H5O3- 1 149.0244 -0.02
149.0608 C9H9O2- 1 149.0608 0.03
157.066 C11H9O- 1 157.0659 0.49
163.0401 C9H7O3- 1 163.0401 0.33
165.002 C8H5O2S- 1 165.0016 2.62
166.0094 C8H6O2S- 1 166.0094 0.14
167.0505 C12H7O- 1 167.0502 1.29
180.0248 C9H8O2S- 1 180.025 -1.24
180.0581 C13H8O- 1 180.0581 0.07
180.9957 C8H5O3S- 2 180.9965 -4.53
181.0661 C13H9O- 1 181.0659 1.1
193.0662 C14H9O- 1 193.0659 1.85
195.0454 C13H7O2- 1 195.0452 1.12
195.0817 C14H11O- 1 195.0815 0.69
206.0736 C15H10O- 1 206.0737 -0.39
207.0819 C15H11O- 2 207.0815 1.69
208.0535 C14H8O2- 2 208.053 2.47
209.061 C14H9O2- 1 209.0608 1.08
221.0611 C15H9O2- 2 221.0608 1.3
221.0978 C16H13O- 2 221.0972 2.57
223.077 C15H11O2- 2 223.0765 2.54
231.0817 C17H11O- 2 231.0815 0.76
233.0606 C16H9O2- 1 233.0608 -0.96
234.0689 C16H10O2- 2 234.0686 1.07
235.0766 C16H11O2- 2 235.0765 0.55
248.0841 C17H12O2- 2 248.0843 -0.57
249.0917 C17H13O2- 1 249.0921 -1.61
299.0384 C16H11O4S- 1 299.0384 0.25
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
63.9624 338119.8 364
65.0033 12018.9 12
65.0397 9741.1 10
67.0189 11679.8 12
68.9981 16354 17
79.0191 4174.5 4
79.9574 5165.3 5
80.9982 6782.3 7
81.0346 35870 38
91.019 25281.9 27
91.0553 8778.1 9
93.0346 76147.3 82
94.0424 13999.8 15
95.0139 94438 101
98.0011 19708 21
102.0475 5638.7 6
103.0553 79340 85
105.0345 8050.6 8
106.0424 14421.6 15
107.0502 26862.9 28
108.0217 92460.9 99
109.0295 26310.9 28
110.0371 6469.6 6
117.0346 234881.4 253
118.0423 4312.1 4
119.0503 31957.6 34
121.0295 268669.1 289
122.0371 18626.7 20
123.0087 63665.6 68
123.0452 7987.4 8
130.0424 73179.1 78
131.0502 383959.2 413
132.058 252787.5 272
133.0295 145544.8 156
133.0659 149257.5 160
134.0373 162089.5 174
135.0452 927146.9 999
137.0244 10623.7 11
138.0323 12049.3 12
145.0293 19147.6 20
146.0371 8963.7 9
147.0452 74869.5 80
148.053 697672.9 751
149.0244 61253.6 66
149.0608 11872.7 12
157.066 3590.8 3
163.0401 98387 106
165.002 6020.5 6
166.0094 10554 11
167.0505 4948.9 5
180.0248 4289.3 4
180.0581 15965.2 17
180.9957 5136.4 5
181.0661 7905.9 8
193.0662 9370.3 10
195.0454 6083.2 6
195.0817 9203.1 9
206.0736 44718.8 48
207.0819 14434.3 15
208.0535 5080.1 5
209.061 27974.8 30
221.0611 3836.8 4
221.0978 7500.4 8
223.077 10961.6 11
231.0817 5376.5 5
233.0606 23529.4 25
234.0689 13576.4 14
235.0766 109893.8 118
248.0841 7504.2 8
249.0917 28970.6 31
299.0384 7732.9 8
//
