ACCESSION: MSBNK-LCSB-LU026052
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 260
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3851
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3849
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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(=O)C2=CC=CC=C2)C(O)=C1)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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.834 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 307.0282
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0282
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6199993.881348
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a4i-0019000000-8cc5105adeada2799379
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.9573 O3S- 1 79.9574 -0.3
80.9652 HO3S- 1 80.9652 -0.12
145.0293 C9H5O2- 1 145.0295 -1.41
154.0423 C11H6O- 1 154.0424 -0.55
158.037 C10H6O2- 1 158.0373 -1.77
190.0272 C10H6O4- 1 190.0272 0.31
197.0245 C12H5O3- 1 197.0244 0.66
198.0323 C12H6O3- 1 198.0322 0.06
200.048 C12H8O3- 1 200.0479 0.54
210.0319 C13H6O3- 1 210.0322 -1.61
211.0399 C13H7O3- 1 211.0401 -0.87
212.0483 C13H8O3- 1 212.0479 1.95
226.0274 C13H6O4- 2 226.0272 0.99
227.0714 C14H11O3- 1 227.0714 0.35
228.0429 C13H8O4- 1 228.0428 0.4
228.9811 C8H5O6S- 2 228.9812 -0.58
263.002 C12H7O5S- 1 263.002 0.12
264.01 C12H8O5S- 1 264.0098 0.65
290.9969 C13H7O6S- 1 290.9969 0.15
292.005 C13H8O6S- 1 292.0047 0.84
307.0282 C14H11O6S- 1 307.0282 0.06
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
79.9573 121787.4 28
80.9652 17164.9 3
145.0293 32218 7
154.0423 17058.7 3
158.037 10634.9 2
190.0272 9476.3 2
197.0245 6285 1
198.0323 25931.7 5
200.048 7262.9 1
210.0319 19667.6 4
211.0399 15927.7 3
212.0483 13253.6 3
226.0274 9494.8 2
227.0714 402073.4 92
228.0429 131617.7 30
228.9811 86026.3 19
263.002 8022.8 1
264.01 41365.7 9
290.9969 81329.3 18
292.005 79388.8 18
307.0282 4340740.5 999
//
