ACCESSION: MSBNK-Eawag-EQ500209
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-03a97bdec8804723fd9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.3
  51.0229 C4H3+ 1 51.0229 -0.06
  52.0308 C4H4+ 1 52.0308 0.39
  53.0022 C3HO+ 1 53.0022 0.13
  55.0179 C3H3O+ 1 55.0178 1.26
  63.0229 C5H3+ 1 63.0229 -0.56
  64.0306 C5H4+ 1 64.0308 -2.14
  65.0385 C5H5+ 1 65.0386 -0.5
  68.9972 C3HO2+ 1 68.9971 1.48
  77.0386 C6H5+ 1 77.0386 -0.13
  79.0179 C5H3O+ 1 79.0178 0.5
  95.0491 C6H7O+ 1 95.0491 -0.23
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 49572.6 332
  51.0229 125365.4 840
  52.0308 17377.4 116
  53.0022 148966.9 999
  55.0179 9042.5 60
  63.0229 64660 433
  64.0306 12755.4 85
  65.0385 46360.5 310
  68.9972 18159.1 121
  77.0386 28106.9 188
  79.0179 15534.5 104
  95.0491 19632.1 131
  105.0448 17614.8 118
//