ACCESSION: MSBNK-Eawag-EQ500205
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-053j-3910000000-d6d106ac9b592a2751d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.68
68.997 C3HO2+ 1 68.9971 -0.95
77.0386 C6H5+ 1 77.0386 0.37
79.0179 C5H3O+ 1 79.0178 0.79
94.0413 C6H6O+ 1 94.0413 -0.45
95.0492 C6H7O+ 1 95.0491 0.57
97.0284 C5H5O2+ 1 97.0284 0.33
105.0336 C7H5O+ 1 105.0335 0.67
107.0127 C6H3O2+ 1 107.0128 -0.27
121.0283 C7H5O2+ 1 121.0284 -1.17
125.0232 C6H5O3+ 1 125.0233 -1.23
134 C7H2O3+ 1 133.9998 1.44
135.0077 C7H3O3+ 1 135.0077 0.32
141.0701 C11H9+ 1 141.0699 1.7
149.0234 C8H5O3+ 1 149.0233 0.68
151.0387 C8H7O3+ 1 151.039 -1.6
152.011 C7H4O4+ 1 152.0104 3.8
198.9694 C7H3O5S+ 1 198.9696 -0.94
230.9957 C8H7O6S+ 1 230.9958 -0.47
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0178 28212.5 110
68.997 27809.7 108
77.0386 19578.6 76
79.0179 69333.1 271
94.0413 11894.3 46
95.0492 27089.8 105
97.0284 68010.8 265
105.0336 91164.2 356
105.0445 29766 116
107.0127 74011.7 289
121.0283 43799 171
125.0232 21657.2 84
134 11088 43
135.0077 255483.5 999
141.0701 12561.5 49
149.0234 19030.4 74
151.0387 31480.5 123
152.011 13042.8 51
198.9694 83389.5 326
230.9957 132714.7 518
//
