ACCESSION: MSBNK-LCSB-LU017253
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 4136
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4135
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.057 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 48346874.51563
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: splash10-002b-0924000000-90df4a1aafc32bae9a1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.04
68.9982 C3HO2- 1 68.9982 -0.44
79.9574 O3S- 1 79.9574 0.44
81.0346 C5H5O- 1 81.0346 0.7
82.006 C4H2O2- 1 82.006 -0.63
91.0553 C7H7- 1 91.0553 0.02
93.0346 C6H5O- 1 93.0346 0.57
94.0424 C6H6O- 1 94.0424 0.39
95.0139 C5H3O2- 1 95.0139 0.44
98.001 C4H2O3- 1 98.0009 0.83
103.0552 C8H7- 1 103.0553 -1.13
105.0345 C7H5O- 1 105.0346 -0.68
106.0423 C7H6O- 1 106.0424 -1.52
107.0503 C7H7O- 1 107.0502 0.51
108.0217 C6H4O2- 1 108.0217 0.19
109.0295 C6H5O2- 1 109.0295 0.01
110.0373 C6H6O2- 1 110.0373 -0.3
117.0347 C8H5O- 1 117.0346 1.3
119.0501 C8H7O- 1 119.0502 -0.89
121.0295 C7H5O2- 1 121.0295 -0.05
122.0374 C7H6O2- 1 122.0373 0.73
123.0088 C6H3O3- 1 123.0088 0.27
130.0424 C9H6O- 1 130.0424 -0.35
131.0503 C9H7O- 1 131.0502 0.61
132.058 C9H8O- 1 132.0581 -0.18
133.0296 C8H5O2- 1 133.0295 0.48
133.0659 C9H9O- 1 133.0659 0.08
134.0373 C8H6O2- 1 134.0373 -0.41
135.0452 C8H7O2- 1 135.0452 0.18
137.0244 C7H5O3- 1 137.0244 0.07
138.0322 C7H6O3- 1 138.0322 -0.02
145.0294 C9H5O2- 1 145.0295 -0.68
146.0374 C9H6O2- 1 146.0373 0.18
147.0452 C9H7O2- 1 147.0452 0.61
148.053 C9H8O2- 1 148.053 0.01
149.0243 C8H5O3- 1 149.0244 -0.53
149.0607 C9H9O2- 1 149.0608 -1
150.0686 C9H10O2- 1 150.0686 -0.16
156.9962 C6H5O3S- 1 156.9965 -1.72
163.04 C9H7O3- 1 163.0401 -0.14
165.0021 C8H5O2S- 1 165.0016 3.08
166.0095 C8H6O2S- 1 166.0094 0.78
168.9964 C7H5O3S- 1 168.9965 -0.39
176.0483 C10H8O3- 1 176.0479 2.35
179.0176 C9H7O2S- 1 179.0172 2.06
180.025 C9H8O2S- 1 180.025 -0.05
180.9963 C8H5O3S- 1 180.9965 -1.16
183.0121 C8H7O3S- 1 183.0121 -0.44
183.0819 C13H11O- 1 183.0815 2.13
195.0121 C9H7O3S- 1 195.0121 0
195.0456 C13H7O2- 1 195.0452 2.14
196.0199 C9H8O3S- 1 196.02 -0.22
197.0277 C9H9O3S- 1 197.0278 -0.2
207.0815 C15H11O- 1 207.0815 -0.15
209.0606 C14H9O2- 1 209.0608 -0.74
209.0973 C15H13O- 1 209.0972 0.68
221.061 C15H9O2- 2 221.0608 0.95
222.1055 C16H14O- 1 222.105 2.02
223.0767 C15H11O2- 2 223.0765 1.1
224.0844 C15H12O2- 2 224.0843 0.43
235.0764 C16H11O2- 2 235.0765 -0.29
236.0845 C16H12O2- 2 236.0843 0.75
237.0922 C16H13O2- 2 237.0921 0.24
237.1287 C17H17O- 1 237.1285 1.04
249.0922 C17H13O2- 2 249.0921 0.23
250.0999 C17H14O2- 1 250.0999 0.05
263.1077 C18H15O2- 1 263.1078 -0.37
264.1159 C18H16O2- 1 264.1156 1.08
265.1234 C18H17O2- 1 265.1234 -0.01
273.0228 C14H9O4S- 2 273.0227 0.52
273.0584 C15H13O3S- 2 273.0591 -2.64
287.0383 C15H11O4S- 2 287.0384 -0.04
288.0463 C15H12O4S- 2 288.0462 0.55
299.0383 C16H11O4S- 1 299.0384 -0.26
301.0541 C16H13O4S- 1 301.054 0.16
311.0754 C18H15O3S- 1 311.0747 2.07
313.0541 C17H13O4S- 1 313.054 0.15
314.0622 C17H14O4S- 1 314.0618 1.18
329.0853 C18H17O4S- 1 329.0853 0.01
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
63.9624 96015.1 10
68.9982 46875.3 5
79.9574 519078.9 58
81.0346 115733.1 12
82.006 12786 1
91.0553 19027.8 2
93.0346 141921 15
94.0424 44883.7 5
95.0139 246530.4 27
98.001 76136.3 8
103.0552 10924.9 1
105.0345 23701.9 2
106.0423 8995.5 1
107.0503 43687.9 4
108.0217 67040.6 7
109.0295 63906.3 7
110.0373 19291.5 2
117.0347 31897.9 3
119.0501 47227.4 5
121.0295 506614 56
122.0374 27091.3 3
123.0088 197699.7 22
130.0424 19111.4 2
131.0503 64903.4 7
132.058 918524.6 102
133.0296 28216.9 3
133.0659 493733.4 55
134.0373 72765.6 8
135.0452 3227152.2 360
137.0244 50234.4 5
138.0322 40711.8 4
145.0294 51985 5
146.0374 34095.2 3
147.0452 117445.7 13
148.053 8938076 999
149.0243 142523 15
149.0607 50047.5 5
150.0686 30414.4 3
156.9962 11853.6 1
163.04 296463.2 33
165.0021 11152.7 1
166.0095 25360.9 2
168.9964 22864.4 2
176.0483 10954.8 1
179.0176 9309.3 1
180.025 107607.6 12
180.9963 30809.5 3
183.0121 20705 2
183.0819 20772.7 2
195.0121 63543.3 7
195.0456 16954.6 1
196.0199 560470.4 62
197.0277 435436.7 48
207.0815 12762.6 1
209.0606 65375.4 7
209.0973 36174.2 4
221.061 27346.9 3
222.1055 14001.1 1
223.0767 25565.5 2
224.0844 178377.1 19
235.0764 481047.2 53
236.0845 24415.8 2
237.0922 228939.2 25
237.1287 19635.1 2
249.0922 151936.5 16
250.0999 819908.7 91
263.1077 15453.1 1
264.1159 101920 11
265.1234 216433.6 24
273.0228 365576.8 40
273.0584 36739.2 4
287.0383 49754.5 5
288.0463 58179.8 6
299.0383 1074513.6 120
301.0541 67721.6 7
311.0754 29488.3 3
313.0541 214838 24
314.0622 43678.5 4
329.0853 7230000 808
//
