ACCESSION: MSBNK-Eawag-EQ500207
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5002

CH$NAME: Sulisobenzone
CH$NAME: 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂O₆S
CH$EXACT_MASS: 308.0355
CH$SMILES: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O
CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
CH$LINK: CAS 6628-37-1
CH$LINK: CHEBI 135312
CH$LINK: PUBCHEM CID:19988
CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18829
CH$LINK: COMPTOX DTXSID2042436

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.459 min

MS$FOCUSED_ION: BASE_PEAK 301.141
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0427
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2643682.25
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 2.99.4

PK$SPLASH: splash10-0fb9-9100000000-2ed923506de9b2b1f022
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.91
  51.0229 C4H3+ 1 51.0229 -0.36
  53.0022 C3HO+ 1 53.0022 -0.59
  53.0387 C4H5+ 1 53.0386 1.91
  55.0179 C3H3O+ 1 55.0178 0.84
  63.0229 C5H3+ 1 63.0229 -0.01
  64.0308 C5H4+ 1 64.0308 0.72
  65.0386 C5H5+ 1 65.0386 0.09
  66.0465 C5H6+ 1 66.0464 1.66
  68.997 C3HO2+ 1 68.9971 -1.51
  77.0386 C6H5+ 1 77.0386 0.56
  79.0179 C5H3O+ 1 79.0178 0.89
  91.018 C6H3O+ 1 91.0178 2.29
  92.0257 C6H4O+ 1 92.0257 0.09
  93.0333 C6H5O+ 1 93.0335 -1.57
  94.0416 C6H6O+ 1 94.0413 3.29
  95.0492 C6H7O+ 1 95.0491 0.89
  97.0286 C5H5O2+ 1 97.0284 1.59
  105.0336 C7H5O+ 1 105.0335 1.4
  107.0129 C6H3O2+ 1 107.0128 1.08
  120.0206 C7H4O2+ 1 120.0206 0
  121.0282 C7H5O2+ 1 121.0284 -1.55
  128.0621 C10H8+ 1 128.0621 0.64
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0152 16721.7 105
  51.0229 105929.5 670
  53.0022 106300 673
  53.0387 21057.3 133
  55.0179 19455.6 123
  63.0229 18906.9 119
  64.0308 15153.8 95
  65.0386 68955.9 436
  66.0465 8978.6 56
  68.997 27061.6 171
  77.0386 57797 365
  79.0179 157768 999
  91.018 7457.9 47
  92.0257 23900.6 151
  93.0333 8965.8 56
  94.0416 16346.7 103
  95.0492 44916 284
  97.0286 16362.9 103
  105.0336 7558.9 47
  105.0447 51359.8 325
  107.0129 13721.2 86
  120.0206 29296.8 185
  121.0282 39620.6 250
  128.0621 10685 67
//