ACCESSION: MSBNK-LCSB-LU017255
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 4161
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4158
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.057 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 50872314.65234
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: splash10-001a-1900000000-5b47d56218646aa50e36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.02
65.0033 C4HO- 1 65.0033 0.47
65.0397 C5H5- 1 65.0397 0.68
67.019 C4H3O- 1 67.0189 1.03
68.9982 C3HO2- 1 68.9982 -0.22
79.0192 C5H3O- 1 79.0189 3.61
79.9574 O3S- 1 79.9574 0.34
79.9905 C4O2- 1 79.9904 1.26
80.9983 C4HO2- 1 80.9982 1.75
81.0346 C5H5O- 1 81.0346 0.7
82.0061 C4H2O2- 1 82.006 0.4
91.0191 C6H3O- 1 91.0189 1.71
91.0553 C7H7- 1 91.0553 0.1
93.0346 C6H5O- 1 93.0346 0.08
94.0425 C6H6O- 1 94.0424 1.12
95.0139 C5H3O2- 1 95.0139 0.36
98.0009 C4H2O3- 1 98.0009 0.05
102.0474 C8H6- 1 102.0475 -0.76
103.0554 C8H7- 1 103.0553 0.79
105.0346 C7H5O- 1 105.0346 -0.02
106.0424 C7H6O- 1 106.0424 -0.15
107.0503 C7H7O- 1 107.0502 0.15
108.0217 C6H4O2- 1 108.0217 0.19
109.0294 C6H5O2- 1 109.0295 -0.9
110.0374 C6H6O2- 1 110.0373 0.46
117.0346 C8H5O- 1 117.0346 0.13
118.0424 C8H6O- 1 118.0424 0.03
119.0503 C8H7O- 1 119.0502 0.2
121.0295 C7H5O2- 1 121.0295 0.01
122.0373 C7H6O2- 1 122.0373 -0.46
123.0088 C6H3O3- 1 123.0088 0.02
123.0453 C7H7O2- 1 123.0452 1.56
130.0426 C9H6O- 1 130.0424 1.06
131.0503 C9H7O- 1 131.0502 0.14
132.0581 C9H8O- 1 132.0581 0.17
133.0295 C8H5O2- 1 133.0295 0.03
133.0659 C9H9O- 1 133.0659 0.19
134.0373 C8H6O2- 1 134.0373 0.16
135.0452 C8H7O2- 1 135.0452 0.07
137.0245 C7H5O3- 1 137.0244 0.62
138.0322 C7H6O3- 1 138.0322 -0.02
145.0296 C9H5O2- 1 145.0295 0.37
146.0373 C9H6O2- 1 146.0373 0.07
147.0452 C9H7O2- 1 147.0452 0.09
148.053 C9H8O2- 1 148.053 0.11
149.0244 C8H5O3- 1 149.0244 -0.33
149.0608 C9H9O2- 1 149.0608 0.23
153.0016 C7H5O2S- 1 153.0016 0.19
155.9886 C6H4O3S- 1 155.9887 -0.48
157.066 C11H9O- 1 157.0659 0.49
163.0401 C9H7O3- 1 163.0401 0.33
165.0015 C8H5O2S- 1 165.0016 -0.34
166.0093 C8H6O2S- 1 166.0094 -0.6
167.0503 C12H7O- 1 167.0502 0.19
176.048 C10H8O3- 1 176.0479 0.36
180.0252 C9H8O2S- 1 180.025 0.97
180.0582 C13H8O- 1 180.0581 0.66
180.9968 C8H5O3S- 1 180.9965 1.62
181.0657 C13H9O- 1 181.0659 -0.84
182.0043 C8H6O3S- 1 182.0043 -0.21
183.0115 C8H7O3S- 2 183.0121 -3.44
193.066 C14H9O- 1 193.0659 0.35
195.0451 C13H7O2- 1 195.0452 -0.28
195.0812 C14H11O- 1 195.0815 -1.5
196.0195 C9H8O3S- 2 196.02 -2.24
197.0276 C9H9O3S- 1 197.0278 -1.05
206.0736 C15H10O- 1 206.0737 -0.46
207.0815 C15H11O- 1 207.0815 -0.3
209.0607 C14H9O2- 1 209.0608 -0.52
209.0975 C15H13O- 2 209.0972 1.26
221.0604 C15H9O2- 1 221.0608 -1.6
221.097 C16H13O- 1 221.0972 -0.81
223.077 C15H11O2- 2 223.0765 2.26
231.0812 C17H11O- 1 231.0815 -1.49
233.0603 C16H9O2- 1 233.0608 -2.01
233.0967 C17H13O- 1 233.0972 -2.11
234.0692 C16H10O2- 2 234.0686 2.57
235.0764 C16H11O2- 2 235.0765 -0.03
237.0926 C16H13O2- 2 237.0921 1.91
248.0845 C17H12O2- 2 248.0843 1.09
249.092 C17H13O2- 2 249.0921 -0.26
263.1074 C18H15O2- 1 263.1078 -1.3
273.0235 C14H9O4S- 1 273.0227 2.75
287.0385 C15H11O4S- 2 287.0384 0.39
299.0383 C16H11O4S- 1 299.0384 -0.26
313.0544 C17H13O4S- 1 313.054 1.42
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
63.9625 338245.2 119
65.0033 6397.2 2
65.0397 15074.4 5
67.019 17219.7 6
68.9982 38720 13
79.0192 8341.5 2
79.9574 39330.8 13
79.9905 6791.7 2
80.9983 13465.8 4
81.0346 104351 36
82.0061 5189.4 1
91.0191 14257.3 5
91.0553 19896.6 7
93.0346 167745.4 59
94.0425 42390.1 14
95.0139 251046.9 88
98.0009 69820.4 24
102.0474 6427.5 2
103.0554 45053.3 15
105.0346 20496.3 7
106.0424 12316.1 4
107.0503 45816.4 16
108.0217 150179.1 53
109.0294 71740.6 25
110.0374 12291.1 4
117.0346 253110.9 89
118.0424 8743.8 3
119.0503 60180.7 21
121.0295 562866 198
122.0373 39036.1 13
123.0088 175559.2 62
123.0453 16330.2 5
130.0426 59763.8 21
131.0503 373766.1 132
132.0581 827720.7 292
133.0295 170005.3 60
133.0659 476922.4 168
134.0373 333850.7 117
135.0452 2820537.8 996
137.0245 42352.8 14
138.0322 35430 12
145.0296 50901 17
146.0373 17817.5 6
147.0452 126880.5 44
148.053 2827067.8 999
149.0244 154989.4 54
149.0608 32352.3 11
153.0016 6017 2
155.9886 7006 2
157.066 6981.5 2
163.0401 257620.3 91
165.0015 15756.3 5
166.0093 43129.8 15
167.0503 5736.3 2
176.048 9517 3
180.0252 7079.7 2
180.0582 12443.7 4
180.9968 14310.8 5
181.0657 6731.5 2
182.0043 18766.4 6
183.0115 6134.5 2
193.066 5653.2 1
195.0451 13369.5 4
195.0812 9226.6 3
196.0195 6117.1 2
197.0276 28307.7 10
206.0736 22307.2 7
207.0815 29052.5 10
209.0607 58303 20
209.0975 10720.9 3
221.0604 15187.5 5
221.097 15980.3 5
223.077 28980.8 10
231.0812 11434.2 4
233.0603 17728.6 6
233.0967 6041.1 2
234.0692 11483.7 4
235.0764 416087.8 147
237.0926 7413.7 2
248.0845 7778.1 2
249.092 163638.7 57
263.1074 10518.8 3
273.0235 36188.7 12
287.0385 15437.1 5
299.0383 145245.8 51
313.0544 49246.6 17
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