ACCESSION: MSBNK-LCSB-LU017202
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 8920
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8918
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 POSITIVE
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 17.082 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0999
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4344809.6875
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$SPLASH: splash10-0002-0901000000-2d5e67d29aaeb8f597b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.19
  53.0386 C4H5+ 1 53.0386 1.16
  55.0179 C3H3O+ 1 55.0178 0.94
  65.0386 C5H5+ 1 65.0386 0.99
  67.0542 C5H7+ 1 67.0542 -0.85
  68.9971 C3HO2+ 1 68.9971 -0.67
  71.0127 C3H3O2+ 1 71.0128 -0.83
  77.0386 C6H5+ 1 77.0386 0.75
  79.0542 C6H7+ 1 79.0542 -0.06
  81.0335 C5H5O+ 1 81.0335 -0.36
  81.0699 C6H9+ 1 81.0699 -0.09
  83.0128 C4H3O2+ 1 83.0128 0.52
  91.0542 C7H7+ 1 91.0542 -0.83
  93.0337 C6H5O+ 1 93.0335 2.13
  93.0697 C7H9+ 1 93.0699 -2.14
  94.0415 C6H6O+ 1 94.0413 1.65
  95.0494 C6H7O+ 1 95.0491 2.54
  103.0542 C8H7+ 1 103.0542 0.07
  105.0699 C8H9+ 1 105.0699 0.37
  107.0492 C7H7O+ 1 107.0491 0.16
  109.0284 C6H5O2+ 1 109.0284 0.18
  110.0364 C6H6O2+ 1 110.0362 1.67
  111.0441 C6H7O2+ 1 111.0441 0.32
  115.0542 C9H7+ 1 115.0542 -0.51
  118.0412 C8H6O+ 1 118.0413 -0.57
  119.0492 C8H7O+ 1 119.0491 0.11
  121.065 C8H9O+ 1 121.0648 2
  123.0439 C7H7O2+ 1 123.0441 -0.88
  125.0597 C7H9O2+ 1 125.0597 -0.31
  131.0494 C9H7O+ 1 131.0491 1.88
  132.057 C9H8O+ 1 132.057 0.27
  133.0648 C9H9O+ 1 133.0648 0.07
  134.0726 C9H10O+ 1 134.0726 -0.13
  145.0648 C10H9O+ 1 145.0648 -0.23
  149.0598 C9H9O2+ 1 149.0597 0.43
  150.0675 C9H10O2+ 1 150.0675 0.04
  151.0754 C9H11O2+ 1 151.0754 0.16
  156.9954 C6H5O3S+ 1 156.9954 0.33
  159.0804 C11H11O+ 1 159.0804 -0.03
  162.0679 C10H10O2+ 1 162.0675 2.25
  171.0111 C7H7O3S+ 1 171.011 0.22
  173.0962 C12H13O+ 1 173.0961 0.68
  174.1038 C12H14O+ 1 174.1039 -0.62
  181.0319 C9H9O2S+ 1 181.0318 0.5
  183.0114 C8H7O3S+ 1 183.011 1.91
  197.0268 C9H9O3S+ 1 197.0267 0.43
  198.0672 C13H10O2+ 1 198.0675 -1.53
  263.0373 C13H11O4S+ 2 263.0373 0.24
  275.0368 C14H11O4S+ 2 275.0373 -1.79
  303.0686 C16H15O4S+ 1 303.0686 0.2
  331.0999 C18H19O4S+ 1 331.0999 0.27
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0022 2662.6 1
  53.0386 6375.9 3
  55.0179 48597.4 29
  65.0386 8377.3 5
  67.0542 12207.6 7
  68.9971 7713.3 4
  71.0127 8675.4 5
  77.0386 6330.3 3
  79.0542 127514.1 77
  81.0335 3507.9 2
  81.0699 9390 5
  83.0128 2720.3 1
  91.0542 20521.7 12
  93.0337 3829.2 2
  93.0697 2226.7 1
  94.0415 2331.7 1
  95.0494 11477.2 6
  103.0542 69769.2 42
  105.0699 213649.3 129
  107.0492 26937.9 16
  109.0284 29129.6 17
  110.0364 8368.2 5
  111.0441 14252.5 8
  115.0542 30880.4 18
  118.0412 4929.8 2
  119.0492 3723.7 2
  121.065 5533.1 3
  123.0439 23221.1 14
  125.0597 4330.5 2
  131.0494 17570 10
  132.057 21993.4 13
  133.0648 254881.3 154
  134.0726 20752.4 12
  145.0648 53242.6 32
  149.0598 910763.1 551
  150.0675 29469.5 17
  151.0754 271779.2 164
  156.9954 218131 131
  159.0804 5955.4 3
  162.0679 12751 7
  171.0111 32906.2 19
  173.0962 16803.9 10
  174.1038 25333 15
  181.0319 3060.7 1
  183.0114 5108.8 3
  197.0268 1650898.9 999
  198.0672 3549.1 2
  263.0373 27548.9 16
  275.0368 3461.7 2
  303.0686 108475.9 65
  331.0999 652014 394
//