ACCESSION: MSBNK-LCSB-LU026056
RECORD_TITLE: Sulisobenzone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 10724005.26904
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-9420000000-1d5c3fdb5f37cb44f8fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.04
64.9703 HO2S- 1 64.9703 0.31
65.0033 C4HO- 1 65.0033 0.04
66.0112 C4H2O- 1 66.0111 0.61
68.9982 C3HO2- 1 68.9982 0.55
71.9676 C2OS- 1 71.9675 0.29
79.9574 O3S- 1 79.9574 0.18
80.9652 HO3S- 1 80.9652 -0.12
89.0033 C6HO- 1 89.0033 0.04
91.0189 C6H3O- 1 91.0189 -0.03
93.0346 C6H5O- 1 93.0346 0.58
94.006 C5H2O2- 1 94.006 -0.34
95.0139 C5H3O2- 1 95.0139 0.12
96.993 C4HO3- 1 96.9931 -0.99
97.9832 C4H2OS- 1 97.9832 0.23
101.0397 C8H5- 1 101.0397 0.05
105.0347 C7H5O- 1 105.0346 0.88
106.006 C6H2O2- 1 106.006 -0.13
108.0216 C6H4O2- 1 108.0217 -0.71
110.0009 C5H2O3- 1 110.0009 -0.42
110.9755 CH3O4S- 1 110.9758 -2.15
113.9781 C4H2O2S- 1 113.9781 0.25
121.0294 C7H5O2- 1 121.0295 -0.48
122.0008 C6H2O3- 1 122.0009 -1.13
123.0088 C6H3O3- 1 123.0088 0.4
127.0553 C10H7- 1 127.0553 -0.08
128.9651 C4HO3S- 1 128.9652 -1.06
129.0346 C9H5O- 1 129.0346 0.34
131.0503 C9H7O- 1 131.0502 0.27
134.9758 C3H3O4S- 1 134.9758 0.1
135.0089 C7H3O3- 1 135.0088 0.82
139.0554 C11H7- 1 139.0553 0.8
143.0501 C10H7O- 1 143.0502 -0.68
145.0295 C9H5O2- 1 145.0295 -0.05
147.0452 C9H7O2- 1 147.0452 0.2
149.0244 C8H5O3- 1 149.0244 -0.12
149.9958 C7H2O4- 1 149.9959 -0.15
153.0195 C7H5O4- 1 153.0193 1.21
154.043 C11H6O- 1 154.0424 3.81
155.0502 C11H7O- 1 155.0502 0.06
157.9676 C5H2O4S- 1 157.9679 -1.94
158.0369 C10H6O2- 1 158.0373 -2.83
158.976 C5H3O4S- 1 158.9758 1.25
167.0502 C12H7O- 1 167.0502 -0.04
169.0295 C11H5O2- 1 169.0295 -0.22
171.0451 C11H7O2- 1 171.0452 -0.54
175.0396 C10H7O3- 1 175.0401 -2.76
182.0373 C12H6O2- 1 182.0373 -0.07
183.0451 C12H7O2- 1 183.0452 -0.3
184.0529 C12H8O2- 1 184.053 -0.37
185.9631 C6H2O5S- 1 185.9628 1.13
195.045 C13H7O2- 1 195.0452 -0.74
198.0318 C12H6O3- 1 198.0322 -2.33
199.0401 C12H7O3- 1 199.0401 0
200.0479 C12H8O3- 1 200.0479 -0.14
210.0321 C13H6O3- 1 210.0322 -0.82
211.0401 C13H7O3- 1 211.0401 0
213.9576 C7H2O6S- 1 213.9578 -0.63
226.0272 C13H6O4- 2 226.0272 0.04
227.035 C13H7O4- 2 227.035 0.12
263.0018 C12H7O5S- 1 263.002 -0.58
290.9965 C13H7O6S- 1 290.9969 -1.21
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
63.9624 117381.8 62
64.9703 9196.9 4
65.0033 35912 18
66.0112 4891.1 2
68.9982 28964 15
71.9676 28018.8 14
79.9574 1890729.2 999
80.9652 257256.5 135
89.0033 4159.8 2
91.0189 21497.2 11
93.0346 6215.5 3
94.006 5695.6 3
95.0139 55602.2 29
96.993 2158.9 1
97.9832 5675.2 2
101.0397 24500.9 12
105.0347 3291.2 1
106.006 2858.6 1
108.0216 4833.9 2
110.0009 27618.3 14
110.9755 2079.5 1
113.9781 5534.3 2
121.0294 9959.3 5
122.0008 2278.3 1
123.0088 44599.3 23
127.0553 9450 4
128.9651 12124.7 6
129.0346 23251.3 12
131.0503 3650.1 1
134.9758 2888.4 1
135.0089 6888.2 3
139.0554 18095.5 9
143.0501 7382.3 3
145.0295 79291.8 41
147.0452 21750.4 11
149.0244 5743.8 3
149.9958 37076.6 19
153.0195 2723.2 1
154.043 3076.1 1
155.0502 71430.2 37
157.9676 5095.5 2
158.0369 2507.4 1
158.976 3076.2 1
167.0502 202085.7 106
169.0295 31545.8 16
171.0451 14194 7
175.0396 1982.8 1
182.0373 25543.5 13
183.0451 308030.8 162
184.0529 12167.9 6
185.9631 20223.1 10
195.045 8289.2 4
198.0318 3745.7 1
199.0401 45343.9 23
200.0479 7201 3
210.0321 8385.6 4
211.0401 757260.6 400
213.9576 17595.5 9
226.0272 2697.7 1
227.035 7391.3 3
263.0018 15136.3 7
290.9965 6546.5 3
//
