ACCESSION: MSBNK-LCSB-LU026054
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 60; 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 3807
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3805
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17817235.45996
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: splash10-01t9-4390000000-6cb75f9b46b28b23b83c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.16
64.9704 HO2S- 1 64.9703 1.49
65.0032 C4HO- 1 65.0033 -0.66
68.9982 C3HO2- 1 68.9982 0.22
71.9675 C2OS- 1 71.9675 -0.24
79.9574 O3S- 1 79.9574 0.18
80.9652 HO3S- 1 80.9652 -0.12
82.0059 C4H2O2- 1 82.006 -1.73
91.019 C6H3O- 1 91.0189 0.31
93.0347 C6H5O- 1 93.0346 1.65
94.0061 C5H2O2- 1 94.006 0.31
94.9809 CH3O3S- 1 94.9808 0.14
95.0139 C5H3O2- 1 95.0139 0.76
96.9933 C4HO3- 1 96.9931 1.84
97.9831 C4H2OS- 1 97.9832 -0.71
104.9651 C2HO3S- 1 104.9652 -1.2
105.0346 C7H5O- 1 105.0346 0.44
108.0216 C6H4O2- 1 108.0217 -0.29
110.0009 C5H2O3- 1 110.0009 -0.56
110.9759 CH3O4S- 1 110.9758 0.88
113.9781 C4H2O2S- 1 113.9781 0.39
117.9729 C3H2O3S- 1 117.973 -0.77
121.0295 C7H5O2- 1 121.0295 -0.04
122.0009 C6H2O3- 1 122.0009 -0.63
123.0087 C6H3O3- 1 123.0088 -0.22
128.9652 C4HO3S- 1 128.9652 -0.23
130.0424 C9H6O- 1 130.0424 -0.46
134.9757 C3H3O4S- 1 134.9758 -0.57
135.0088 C7H3O3- 1 135.0088 0.15
139.0553 C11H7- 1 139.0553 -0.18
145.0295 C9H5O2- 1 145.0295 -0.26
149.0245 C8H5O3- 1 149.0244 0.7
149.9958 C7H2O4- 1 149.9959 -0.25
154.0424 C11H6O- 1 154.0424 -0.25
155.0502 C11H7O- 1 155.0502 0.06
156.0579 C11H8O- 1 156.0581 -1.19
157.0295 C10H5O2- 1 157.0295 -0.34
157.9678 C5H2O4S- 1 157.9679 -1.07
158.0371 C10H6O2- 1 158.0373 -1.19
158.9757 C5H3O4S- 1 158.9758 -0.38
159.0451 C10H7O2- 1 159.0452 -0.49
160.0168 C9H4O3- 1 160.0166 1.3
167.0501 C12H7O- 1 167.0502 -0.95
169.0296 C11H5O2- 1 169.0295 0.5
169.0656 C12H9O- 1 169.0659 -1.99
171.0453 C11H7O2- 1 171.0452 0.8
172.0529 C11H8O2- 1 172.053 -0.69
173.9627 C5H2O5S- 1 173.9628 -1.02
175.0401 C10H7O3- 1 175.0401 0.21
181.0145 C8H5O5- 2 181.0142 1.16
182.0374 C12H6O2- 1 182.0373 0.26
183.0451 C12H7O2- 1 183.0452 -0.3
184.0529 C12H8O2- 1 184.053 -0.62
184.9912 C7H5O4S- 1 184.9914 -0.99
185.0244 C11H5O3- 1 185.0244 -0.06
185.9628 C6H2O5S- 1 185.9628 -0.02
186.0324 C11H6O3- 1 186.0322 0.7
190.0273 C10H6O4- 1 190.0272 0.55
195.0452 C13H7O2- 1 195.0452 0.36
197.0248 C12H5O3- 1 197.0244 2.06
198.0322 C12H6O3- 1 198.0322 -0.25
199.0401 C12H7O3- 1 199.0401 0
200.0479 C12H8O3- 1 200.0479 -0.07
200.9864 C7H5O5S- 1 200.9863 0.27
201.9939 C7H6O5S- 1 201.9941 -1.38
210.032 C13H6O3- 1 210.0322 -1.11
211.04 C13H7O3- 1 211.0401 -0.15
212.0479 C13H8O3- 1 212.0479 0.01
213.0192 C12H5O4- 1 213.0193 -0.8
213.0555 C13H9O3- 1 213.0557 -0.91
213.9577 C7H2O6S- 1 213.9578 -0.34
226.0274 C13H6O4- 2 226.0272 1.19
227.0354 C13H7O4- 2 227.035 1.67
227.0714 C14H11O3- 1 227.0714 0.08
228.0428 C13H8O4- 1 228.0428 -0.01
228.9811 C8H5O6S- 2 228.9812 -0.52
263.0019 C12H7O5S- 1 263.002 -0.23
264.0098 C12H8O5S- 1 264.0098 -0.04
275.0022 C13H7O5S- 1 275.002 0.99
290.9969 C13H7O6S- 1 290.9969 0.15
292.0046 C13H8O6S- 1 292.0047 -0.52
293.012 C13H9O6S- 1 293.0125 -1.71
307.0282 C14H11O6S- 1 307.0282 0.06
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
63.9624 98829 46
64.9704 5956 2
65.0032 33831.6 15
68.9982 34467 16
71.9675 3700.8 1
79.9574 2140188 999
80.9652 389698.1 181
82.0059 6494.3 3
91.019 12172.8 5
93.0347 3367.2 1
94.0061 12038.2 5
94.9809 5022.9 2
95.0139 29861.9 13
96.9933 3297.8 1
97.9831 4651.6 2
104.9651 4195.8 1
105.0346 7946.3 3
108.0216 6047.5 2
110.0009 35090 16
110.9759 5145.3 2
113.9781 10324.9 4
117.9729 7154.4 3
121.0295 38056.4 17
122.0009 13046.7 6
123.0087 54641.7 25
128.9652 12846.4 5
130.0424 5653.5 2
134.9757 3848.2 1
135.0088 6914.8 3
139.0553 15506.3 7
145.0295 105076.3 49
149.0245 21448.7 10
149.9958 121450.8 56
154.0424 22997.2 10
155.0502 55092.9 25
156.0579 15646.2 7
157.0295 3863.2 1
157.9678 21419.4 9
158.0371 41885.5 19
158.9757 10188 4
159.0451 2958.8 1
160.0168 3237.8 1
167.0501 32190.5 15
169.0296 25614.1 11
169.0656 3585.6 1
171.0453 10138.5 4
172.0529 17637.4 8
173.9627 4569.3 2
175.0401 5174.9 2
181.0145 8873.9 4
182.0374 666012.8 310
183.0451 162594.4 75
184.0529 168989.4 78
184.9912 5718.1 2
185.0244 14558 6
185.9628 144023 67
186.0324 16267.1 7
190.0273 12760.8 5
195.0452 10869.2 5
197.0248 18219.8 8
198.0322 63463.1 29
199.0401 202128 94
200.0479 383299.4 178
200.9864 54632.9 25
201.9939 6001.7 2
210.032 25793.8 12
211.04 2033279.8 949
212.0479 160837.2 75
213.0192 4993 2
213.0555 9690.1 4
213.9577 369283.9 172
226.0274 12537.2 5
227.0354 44645.7 20
227.0714 299819.2 139
228.0428 470470.8 219
228.9811 259279.6 121
263.0019 329847.3 153
264.0098 120660.9 56
275.0022 12930.4 6
290.9969 668876.6 312
292.0046 6544.2 3
293.012 8250.7 3
307.0282 94815.6 44
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