ACCESSION: MSBNK-LCSB-LU017252
RECORD_TITLE: 4,4`-Sulfonylbis[2-(prop-2-en-1-yl)phenol]; LC-ESI-QFT; MS2; CE: 30; 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 4139
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4138
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 47662743.00391
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: splash10-004i-0009000000-30e2fd774a9e3a670e07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.9574 O3S- 1 79.9574 0.44
121.0295 C7H5O2- 1 121.0295 -0.05
132.0585 C9H8O- 1 132.0581 3.29
133.0656 C9H9O- 1 133.0659 -1.87
135.0451 C8H7O2- 1 135.0452 -0.04
148.053 C9H8O2- 1 148.053 0.11
196.0199 C9H8O3S- 1 196.02 -0.53
197.027 C9H9O3S- 2 197.0278 -3.84
224.0844 C15H12O2- 2 224.0843 0.7
237.0931 C16H13O2- 2 237.0921 4.29
250.0999 C17H14O2- 1 250.0999 0.05
264.1165 C18H16O2- 1 264.1156 3.62
265.1235 C18H17O2- 1 265.1234 0.45
273.0225 C14H9O4S- 2 273.0227 -0.71
288.046 C15H12O4S- 2 288.0462 -0.51
299.0379 C16H11O4S- 1 299.0384 -1.59
301.0544 C16H13O4S- 1 301.054 1.28
313.0545 C17H13O4S- 1 313.054 1.52
314.0608 C17H14O4S- 1 314.0618 -3.29
329.0852 C18H17O4S- 1 329.0853 -0.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
79.9574 289907.9 11
121.0295 50589.8 1
132.0585 139447.2 5
133.0656 31136.5 1
135.0451 282633.8 10
148.053 1555829.4 60
196.0199 382579.4 14
197.027 100378.5 3
224.0844 92474.6 3
237.0931 32363.8 1
250.0999 240600.7 9
264.1165 28716.8 1
265.1235 237053 9
273.0225 95800.9 3
288.046 80580.4 3
299.0379 150312 5
301.0544 43986.9 1
313.0545 42821.1 1
314.0608 50883.1 1
329.0852 25896664 999
//
