ACCESSION: MSBNK-Eawag-EQ500206
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0571-9800000000-2f4255b8f42134c8a063
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.44
  53.0021 C3HO+ 1 53.0022 -1.1
  53.0388 C4H5+ 1 53.0386 3.49
  55.0179 C3H3O+ 1 55.0178 0.49
  65.0386 C5H5+ 1 65.0386 0.55
  68.9972 C3HO2+ 1 68.9971 1.04
  77.0387 C6H5+ 1 77.0386 1.16
  79.0178 C5H3O+ 1 79.0178 -0.08
  94.0414 C6H6O+ 1 94.0413 1.1
  95.0492 C6H7O+ 1 95.0491 0.25
  97.0284 C5H5O2+ 1 97.0284 -0.14
  105.0339 C7H5O+ 1 105.0335 3.65
  107.0127 C6H3O2+ 1 107.0128 -0.34
  120.0204 C7H4O2+ 1 120.0206 -1.78
  121.0287 C7H5O2+ 1 121.0284 2.04
  124.0154 C6H4O3+ 1 124.0155 -0.6
  125.0236 C6H5O3+ 1 125.0233 2.43
  135.0077 C7H3O3+ 1 135.0077 0.1
  151.0392 C8H7O3+ 1 151.039 1.83
  198.9697 C7H3O5S+ 1 198.9696 0.52
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.023 27182.5 133
  53.0021 34888.1 171
  53.0388 12008 58
  55.0179 19236.5 94
  65.0386 11929.7 58
  68.9972 31319.8 153
  77.0387 38836.8 190
  79.0178 203783.1 999
  94.0414 24268.4 118
  95.0492 55061 269
  97.0284 67182.6 329
  105.0339 54835.3 268
  107.0127 89881.6 440
  120.0204 38476.5 188
  121.0287 60755.9 297
  121.0388 10967.1 53
  124.0154 20253.7 99
  125.0236 23293 114
  135.0077 150842.4 739
  151.0392 17305.1 84
  198.9697 15207.3 74
//