ACCESSION: MSBNK-LCSB-LU026055
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 75; 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 3786
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3783
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 13071163.57715
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: splash10-01t9-9570000000-3cbfcf0f4122e8c221aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 0.02
64.9703 HO2S- 1 64.9703 -0.28
65.0033 C4HO- 1 65.0033 0.04
66.0111 C4H2O- 1 66.0111 0.27
68.9982 C3HO2- 1 68.9982 0.55
71.9676 C2OS- 1 71.9675 0.82
75.0239 C6H3- 1 75.024 -1.11
79.9574 O3S- 1 79.9574 0.37
80.9652 HO3S- 1 80.9652 0.16
82.006 C4H2O2- 1 82.006 -0.05
89.0034 C6HO- 1 89.0033 0.72
91.019 C6H3O- 1 91.0189 0.98
93.0346 C6H5O- 1 93.0346 0.5
94.006 C5H2O2- 1 94.006 -0.34
94.9808 CH3O3S- 1 94.9808 -0.1
95.0138 C5H3O2- 1 95.0139 -0.04
96.9933 C4HO3- 1 96.9931 1.76
97.9832 C4H2OS- 1 97.9832 0.23
101.0397 C8H5- 1 101.0397 -0.1
104.9654 C2HO3S- 1 104.9652 1.56
105.0346 C7H5O- 1 105.0346 -0.29
106.0059 C6H2O2- 1 106.006 -0.77
108.0219 C6H4O2- 1 108.0217 1.9
110.0009 C5H2O3- 1 110.0009 -0.28
110.9756 CH3O4S- 1 110.9758 -1.67
113.9781 C4H2O2S- 1 113.9781 -0.35
117.973 C3H2O3S- 1 117.973 0
121.0295 C7H5O2- 1 121.0295 0.02
122.0011 C6H2O3- 1 122.0009 1.37
123.0088 C6H3O3- 1 123.0088 0.65
127.0552 C10H7- 1 127.0553 -1.22
128.9651 C4HO3S- 1 128.9652 -0.35
129.0347 C9H5O- 1 129.0346 1.05
130.0421 C9H6O- 1 130.0424 -2.57
131.0502 C9H7O- 1 131.0502 -0.2
134.9755 C3H3O4S- 1 134.9758 -2.16
135.0089 C7H3O3- 1 135.0088 1.16
139.0553 C11H7- 1 139.0553 -0.4
143.0502 C10H7O- 1 143.0502 -0.25
145.0296 C9H5O2- 1 145.0295 0.48
147.0451 C9H7O2- 1 147.0452 -0.11
149.0246 C8H5O3- 1 149.0244 1.21
149.9959 C7H2O4- 1 149.9959 -0.04
153.0191 C7H5O4- 1 153.0193 -1.79
154.0426 C11H6O- 1 154.0424 1.23
155.0502 C11H7O- 1 155.0502 -0.04
156.0582 C11H8O- 1 156.0581 1.15
157.0291 C10H5O2- 1 157.0295 -2.77
157.9681 C5H2O4S- 1 157.9679 0.96
158.037 C10H6O2- 1 158.0373 -1.77
158.9759 C5H3O4S- 1 158.9758 0.68
167.0502 C12H7O- 1 167.0502 -0.04
169.0296 C11H5O2- 1 169.0295 0.77
169.0661 C12H9O- 1 169.0659 1.44
171.0453 C11H7O2- 1 171.0452 0.8
172.0529 C11H8O2- 1 172.053 -0.25
173.9626 C5H2O5S- 1 173.9628 -1.11
181.0144 C8H5O5- 2 181.0142 0.91
182.0374 C12H6O2- 1 182.0373 0.43
183.0452 C12H7O2- 1 183.0452 0.03
184.053 C12H8O2- 1 184.053 -0.12
184.9917 C7H5O4S- 1 184.9914 1.56
185.0249 C11H5O3- 1 185.0244 2.75
185.9629 C6H2O5S- 1 185.9628 0.06
195.0457 C13H7O2- 2 195.0452 2.79
198.0323 C12H6O3- 1 198.0322 0.13
199.0401 C12H7O3- 1 199.0401 0.23
200.0479 C12H8O3- 1 200.0479 0.16
200.9864 C7H5O5S- 1 200.9863 0.49
210.0327 C13H6O3- 2 210.0322 2.24
211.0401 C13H7O3- 1 211.0401 0.07
212.0478 C13H8O3- 1 212.0479 -0.57
213.0552 C13H9O3- 1 213.0557 -2.34
213.9578 C7H2O6S- 1 213.9578 0.01
226.027 C13H6O4- 1 226.0272 -0.7
227.0351 C13H7O4- 2 227.035 0.39
227.0712 C14H11O3- 1 227.0714 -0.52
228.043 C13H8O4- 1 228.0428 0.8
228.9811 C8H5O6S- 2 228.9812 -0.38
263.002 C12H7O5S- 1 263.002 0.24
264.0104 C12H8O5S- 1 264.0098 2.38
275.002 C13H7O5S- 1 275.002 -0.01
290.997 C13H7O6S- 1 290.9969 0.57
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
63.9624 128796.4 62
64.9703 7092.1 3
65.0033 41301.6 19
66.0111 2679 1
68.9982 32476.5 15
71.9676 14370.4 6
75.0239 2982.6 1
79.9574 2070584.6 999
80.9652 322138.9 155
82.006 3191.4 1
89.0034 4067.3 1
91.019 18195.1 8
93.0346 6512.1 3
94.006 12466.3 6
94.9808 5104.7 2
95.0138 54898.2 26
96.9933 3185.1 1
97.9832 7167.6 3
101.0397 6354.9 3
104.9654 3654.6 1
105.0346 7377.1 3
106.0059 4969.1 2
108.0219 4300 2
110.0009 47292.1 22
110.9756 3132.3 1
113.9781 13737.4 6
117.973 6389.9 3
121.0295 22647.3 10
122.0011 6807.5 3
123.0088 53852 25
127.0552 4074.6 1
128.9651 18743.1 9
129.0347 9880.9 4
130.0421 2570.7 1
131.0502 5193.4 2
134.9755 2915.4 1
135.0089 7444.8 3
139.0553 18850 9
143.0502 8666.6 4
145.0296 92927.8 44
147.0451 10197.6 4
149.0246 10783 5
149.9959 91416.3 44
153.0191 4053.9 1
154.0426 7186.5 3
155.0502 95238.5 45
156.0582 6221.7 3
157.0291 2717.4 1
157.9681 22807.1 11
158.037 12393.4 5
158.9759 7409.2 3
167.0502 149925.9 72
169.0296 23167.1 11
169.0661 3796.6 1
171.0453 16326.1 7
172.0529 6840.5 3
173.9626 3327.9 1
181.0144 3410 1
182.0374 183397.6 88
183.0452 326443.2 157
184.053 72895 35
184.9917 4576 2
185.0249 3263.2 1
185.9629 90334.8 43
195.0457 15229 7
198.0323 5864 2
199.0401 145115.1 70
200.0479 92008.1 44
200.9864 13866.8 6
210.0327 4139.9 1
211.0401 1627263.2 785
212.0478 11968.8 5
213.0552 4163.7 2
213.9578 117278.3 56
226.027 3679.3 1
227.0351 44394.8 21
227.0712 12094.5 5
228.043 44560.8 21
228.9811 31876.5 15
263.002 149586.3 72
264.0104 5791.2 2
275.002 2549.9 1
290.997 142684.1 68
//
