ACCESSION: MSBNK-Eawag-EQ500202
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-053r-0097000000-cbf93795fbd8cb5fb4fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0334 C7H5O+ 1 105.0335 -0.93
  197.0593 C13H9O2+ 1 197.0597 -2.05
  230.9959 C8H7O6S+ 1 230.9958 0.46
  243.0648 C14H11O4+ 1 243.0652 -1.77
  291.0322 C14H11O5S+ 1 291.0322 -0.02
  309.0429 C14H13O6S+ 1 309.0427 0.65
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  105.0334 56509.8 69
  197.0593 14539.5 17
  230.9959 810148.8 999
  243.0648 37863 46
  291.0322 27720.9 34
  309.0429 654800 807
  309.2044 51197.8 63
//