ACCESSION: MSBNK-LCSB-LU026053
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 45; 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 3788
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3785
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16195435.47266
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: splash10-004i-2292000000-f9495f1c5624058b2ecd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.04
65.0033 C4HO- 1 65.0033 0.28
68.9982 C3HO2- 1 68.9982 0.11
79.9574 O3S- 1 79.9574 -0.01
80.9652 HO3S- 1 80.9652 -0.03
91.0189 C6H3O- 1 91.0189 -0.44
94.9809 CH3O3S- 1 94.9808 0.94
95.014 C5H3O2- 1 95.0139 1.56
110.0009 C5H2O3- 1 110.0009 -0.84
121.0295 C7H5O2- 1 121.0295 -0.29
122.0007 C6H2O3- 1 122.0009 -2.38
123.0087 C6H3O3- 1 123.0088 -0.59
139.055 C11H7- 1 139.0553 -2.27
145.0295 C9H5O2- 1 145.0295 -0.05
149.0246 C8H5O3- 1 149.0244 1.01
149.9959 C7H2O4- 1 149.9959 0.26
154.0424 C11H6O- 1 154.0424 0.14
155.0502 C11H7O- 1 155.0502 -0.14
156.0582 C11H8O- 1 156.0581 1.15
158.0372 C10H6O2- 1 158.0373 -0.8
159.045 C10H7O2- 1 159.0452 -0.78
160.0167 C9H4O3- 1 160.0166 0.53
169.0296 C11H5O2- 1 169.0295 0.86
169.0657 C12H9O- 1 169.0659 -1.17
172.053 C11H8O2- 1 172.053 0.19
175.04 C10H7O3- 1 175.0401 -0.58
181.0145 C8H5O5- 1 181.0142 1.41
182.0374 C12H6O2- 1 182.0373 0.18
183.0451 C12H7O2- 1 183.0452 -0.55
184.0528 C12H8O2- 1 184.053 -0.7
184.9911 C7H5O4S- 1 184.9914 -1.49
185.0244 C11H5O3- 1 185.0244 -0.3
185.9628 C6H2O5S- 1 185.9628 -0.1
186.0321 C11H6O3- 1 186.0322 -0.53
190.0272 C10H6O4- 1 190.0272 0.07
195.0452 C13H7O2- 1 195.0452 0.05
197.0243 C12H5O3- 1 197.0244 -0.5
198.0322 C12H6O3- 1 198.0322 -0.17
199.0399 C12H7O3- 1 199.0401 -0.62
200.0479 C12H8O3- 1 200.0479 -0.14
200.9863 C7H5O5S- 1 200.9863 -0.27
201.9943 C7H6O5S- 1 201.9941 0.81
210.0323 C13H6O3- 1 210.0322 0.13
211.04 C13H7O3- 1 211.0401 -0.22
212.0478 C13H8O3- 1 212.0479 -0.21
213.0194 C12H5O4- 1 213.0193 0.35
213.0558 C13H9O3- 1 213.0557 0.59
213.9578 C7H2O6S- 1 213.9578 0.01
226.0271 C13H6O4- 1 226.0272 -0.29
227.0714 C14H11O3- 1 227.0714 0.08
228.0428 C13H8O4- 1 228.0428 0.06
228.9811 C8H5O6S- 2 228.9812 -0.72
263.002 C12H7O5S- 1 263.002 0
264.0098 C12H8O5S- 1 264.0098 -0.16
275.0019 C13H7O5S- 1 275.002 -0.34
290.9969 C13H7O6S- 1 290.9969 0.15
292.0049 C13H8O6S- 1 292.0047 0.63
293.0123 C13H9O6S- 1 293.0125 -0.67
307.0282 C14H11O6S- 1 307.0282 -0.04
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
63.9624 42372.8 23
65.0033 6908.7 3
68.9982 9593.7 5
79.9574 1296179.4 712
80.9652 228488.8 125
91.0189 2802.7 1
94.9809 4633.9 2
95.014 4214.2 2
110.0009 7434 4
121.0295 22250.8 12
122.0007 2631.8 1
123.0087 14325.7 7
139.055 2899.8 1
145.0295 190956.9 104
149.0246 14086.1 7
149.9959 36896.2 20
154.0424 83731.9 46
155.0502 15729 8
156.0582 6027.1 3
158.0372 65470.2 35
159.045 4564.3 2
160.0167 9693.1 5
169.0296 31887.4 17
169.0657 3015.6 1
172.053 9152.2 5
175.04 3849.6 2
181.0145 6018.1 3
182.0374 346491.2 190
183.0451 24556.5 13
184.0528 72660.4 39
184.9911 4990 2
185.0244 12291.9 6
185.9628 37249.8 20
186.0321 26187.8 14
190.0272 48313.7 26
195.0452 3822.5 2
197.0243 72864.3 40
198.0322 160509.4 88
199.0399 44870.6 24
200.0479 249876.7 137
200.9863 35793.4 19
201.9943 11647 6
210.0323 101507.7 55
211.04 737869.4 405
212.0478 308165.1 169
213.0194 6760.5 3
213.0558 10903.7 5
213.9578 209328.3 115
226.0271 48578.4 26
227.0714 1426501 784
228.0428 1034170.8 568
228.9811 552986.1 304
263.002 170780.5 93
264.0098 330135.1 181
275.0019 23428 12
290.9969 756627.2 416
292.0049 87699.8 48
293.0123 8053.8 4
307.0282 1816858.4 999
//
