ACCESSION: MSBNK-LCSB-LU017254
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 4153
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4149
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.057 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 47583615.57227
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: splash10-000b-0910000000-8052af6fd22f0c2f2f05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.22
68.9982 C3HO2- 1 68.9982 0.11
79.9574 O3S- 1 79.9574 0.15
79.9904 C4O2- 1 79.9904 0.31
80.9983 C4HO2- 1 80.9982 1.56
81.0346 C5H5O- 1 81.0346 0.04
82.0063 C4H2O2- 1 82.006 2.72
91.0191 C6H3O- 1 91.0189 1.37
91.0553 C7H7- 1 91.0553 0.02
93.0346 C6H5O- 1 93.0346 0.16
94.0424 C6H6O- 1 94.0424 0.31
95.0139 C5H3O2- 1 95.0139 0.36
98.001 C4H2O3- 1 98.0009 0.28
103.0554 C8H7- 1 103.0553 0.57
105.0345 C7H5O- 1 105.0346 -0.68
107.0503 C7H7O- 1 107.0502 0.22
108.0217 C6H4O2- 1 108.0217 0.4
109.0295 C6H5O2- 1 109.0295 -0.41
110.0371 C6H6O2- 1 110.0373 -1.62
117.0346 C8H5O- 1 117.0346 -0.13
118.0423 C8H6O- 1 118.0424 -0.87
119.0501 C8H7O- 1 119.0502 -1.02
121.0295 C7H5O2- 1 121.0295 -0.17
122.0374 C7H6O2- 1 122.0373 0.55
123.0087 C6H3O3- 1 123.0088 -0.17
130.0425 C9H6O- 1 130.0424 0.82
131.0503 C9H7O- 1 131.0502 0.14
132.0581 C9H8O- 1 132.0581 0.05
133.0295 C8H5O2- 1 133.0295 0.25
133.0659 C9H9O- 1 133.0659 0.08
134.0373 C8H6O2- 1 134.0373 0.16
135.0451 C8H7O2- 1 135.0452 -0.04
137.0244 C7H5O3- 1 137.0244 -0.04
138.0321 C7H6O3- 1 138.0322 -1.13
145.0295 C9H5O2- 1 145.0295 0.16
146.0374 C9H6O2- 1 146.0373 0.18
147.0452 C9H7O2- 1 147.0452 0.2
148.053 C9H8O2- 1 148.053 -0.1
149.0243 C8H5O3- 1 149.0244 -0.63
149.0606 C9H9O2- 1 149.0608 -1.41
150.0689 C9H10O2- 1 150.0686 1.57
153.0013 C7H5O2S- 1 153.0016 -2.1
155.9888 C6H4O3S- 1 155.9887 1.18
156.996 C6H5O3S- 1 156.9965 -2.89
157.066 C11H9O- 1 157.0659 0.49
163.0401 C9H7O3- 1 163.0401 0.14
164.0302 C9H8OS- 1 164.0301 0.33
165.0015 C8H5O2S- 1 165.0016 -0.62
166.0094 C8H6O2S- 1 166.0094 0.05
168.9965 C7H5O3S- 1 168.9965 0.24
176.048 C10H8O3- 1 176.0479 0.44
179.017 C9H7O2S- 1 179.0172 -1.35
180.025 C9H8O2S- 1 180.025 -0.13
180.0587 C13H8O- 1 180.0581 3.71
180.9962 C8H5O3S- 1 180.9965 -1.5
182.0044 C8H6O3S- 1 182.0043 0.46
183.0118 C8H7O3S- 1 183.0121 -1.69
183.0811 C13H11O- 1 183.0815 -2.13
193.0662 C14H9O- 1 193.0659 1.38
195.012 C9H7O3S- 1 195.0121 -0.47
195.0453 C13H7O2- 1 195.0452 0.58
195.0812 C14H11O- 1 195.0815 -1.97
196.0199 C9H8O3S- 1 196.02 -0.14
197.0278 C9H9O3S- 1 197.0278 -0.13
206.0736 C15H10O- 1 206.0737 -0.76
207.0815 C15H11O- 1 207.0815 -0.37
208.0525 C14H8O2- 1 208.053 -2.52
209.0607 C14H9O2- 1 209.0608 -0.6
209.097 C15H13O- 1 209.0972 -0.71
221.0607 C15H9O2- 1 221.0608 -0.29
221.0966 C16H13O- 1 221.0972 -2.74
222.1054 C16H14O- 1 222.105 1.95
223.0765 C15H11O2- 1 223.0765 0.01
224.0839 C15H12O2- 1 224.0843 -1.75
233.0974 C17H13O- 2 233.0972 0.7
234.0692 C16H10O2- 2 234.0686 2.37
235.0764 C16H11O2- 2 235.0765 -0.16
237.0919 C16H13O2- 1 237.0921 -0.99
249.092 C17H13O2- 2 249.0921 -0.5
250.0998 C17H14O2- 1 250.0999 -0.62
263.1079 C18H15O2- 1 263.1078 0.44
264.1157 C18H16O2- 1 264.1156 0.27
265.1232 C18H17O2- 1 265.1234 -0.81
273.0228 C14H9O4S- 2 273.0227 0.18
273.0593 C15H13O3S- 2 273.0591 0.71
287.0384 C15H11O4S- 2 287.0384 0.07
299.0382 C16H11O4S- 1 299.0384 -0.36
313.0541 C17H13O4S- 1 313.054 0.15
329.0852 C18H17O4S- 1 329.0853 -0.36
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
63.9624 293422.3 41
68.9982 71594.8 10
79.9574 112447.1 16
79.9904 13700.4 1
80.9983 18705.8 2
81.0346 176436.8 25
82.0063 8290.8 1
91.0191 15868.4 2
91.0553 17283.2 2
93.0346 251688.6 35
94.0424 76339.1 10
95.0139 386010.8 54
98.001 100161.3 14
103.0554 18723.9 2
105.0345 31440.9 4
107.0503 86402 12
108.0217 117822.1 16
109.0295 92590.7 13
110.0371 26103.3 3
117.0346 131330.8 18
118.0423 7095.1 1
119.0501 85026.7 12
121.0295 784214.7 111
122.0374 36342.9 5
123.0087 311328.9 44
130.0425 41567.6 5
131.0503 201023.8 28
132.0581 1259474 179
133.0295 85881.9 12
133.0659 784977.9 111
134.0373 240320.4 34
135.0451 4493408 639
137.0244 57697.9 8
138.0321 41980.8 5
145.0295 74072 10
146.0374 29158.2 4
147.0452 183476.3 26
148.053 7016667 999
149.0243 240548.3 34
149.0606 51970.5 7
150.0689 8426.3 1
153.0013 8812.1 1
155.9888 12313.1 1
156.996 8464.5 1
157.066 11161.3 1
163.0401 469278.6 66
164.0302 13196.7 1
165.0015 14017.7 1
166.0094 48496.9 6
168.9965 16267.1 2
176.048 20845.3 2
179.017 10333.2 1
180.025 52680.1 7
180.0587 7377.8 1
180.9962 30934.6 4
182.0044 26869.1 3
183.0118 13356.4 1
183.0811 10536.1 1
193.0662 13272 1
195.012 20937.5 2
195.0453 17996.1 2
195.0812 7748.5 1
196.0199 66022.4 9
197.0278 223328.5 31
206.0736 7093.9 1
207.0815 14664.4 2
208.0525 10719.8 1
209.0607 84468.4 12
209.097 23351.5 3
221.0607 24775.2 3
221.0966 11793.8 1
222.1054 9683.4 1
223.0765 37169.3 5
224.0839 36985.1 5
233.0974 12218.1 1
234.0692 7759.9 1
235.0764 710047.6 101
237.0919 98129.1 13
249.092 275047.4 39
250.0998 158689.1 22
263.1079 16369.8 2
264.1157 20528.9 2
265.1232 16754.5 2
273.0228 163872.5 23
273.0593 10336.6 1
287.0384 45260 6
299.0382 803238.5 114
313.0541 184633.4 26
329.0852 295842.2 42
//
