ACCESSION: MSBNK-CASMI_2016-SM880203
RECORD_TITLE: Benzophenone-4; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8802
CH$NAME: Benzophenone-4
CH$NAME: Sulisobenzone
CH$NAME: 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O6S
CH$EXACT_MASS: 308.03546
CH$SMILES: COC1=CC(O)=C(C=C1S(O)(=O)=O)C(=O)C1=CC=CC=C1
CH$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: PUBCHEM
CID:19988
CH$LINK: INCHIKEY
CXVGEDCSTKKODG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
18829
CH$LINK: COMPTOX
DTXSID2042436
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.334 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 254.1431
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0427
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a59-0397000000-664b396d8f30a365ead8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0181 C3H3O+ 1 55.0178 3.83
68.9972 C3HO2+ 1 68.9971 1.64
77.0387 C6H5+ 1 77.0386 2.1
79.0179 C5H3O+ 1 79.0178 0.35
95.0492 C6H7O+ 1 95.0491 0.36
97.0285 C5H5O2+ 1 97.0284 0.58
105.0335 C7H5O+ 1 105.0335 0.34
107.0128 C6H3O2+ 1 107.0128 0.64
119.0128 C7H3O2+ 1 119.0128 0.1
121.0283 C7H5O2+ 1 121.0284 -1.09
122.0362 C7H6O2+ 1 122.0362 -0.5
123.0076 C6H3O3+ 1 123.0077 -0.49
125.0233 C6H5O3+ 1 125.0233 0.14
128.0621 C10H8+ 1 128.0621 0.29
133.9998 C7H2O3+ 1 133.9998 -0.17
135.0077 C7H3O3+ 1 135.0077 0.15
141.0182 C6H5O4+ 1 141.0182 -0.23
141.0699 C11H9+ 1 141.0699 0.06
149.0237 C8H5O3+ 1 149.0233 2.75
151.039 C8H7O3+ 1 151.039 0.36
152.0105 C7H4O4+ 1 152.0104 0.64
153.0697 C12H9+ 1 153.0699 -1.27
155.0341 C7H7O4+ 1 155.0339 1.3
167.0341 C8H7O4+ 1 167.0339 1
169.0649 C12H9O+ 1 169.0648 0.77
183.0288 C8H7O5+ 1 183.0288 0.1
183.0441 C12H7O2+ 1 183.0441 0.28
197.0598 C13H9O2+ 1 197.0597 0.67
198.9696 C7H3O5S+ 1 198.9696 0.31
211.039 C13H7O3+ 1 211.039 0.32
212.0469 C13H8O3+ 1 212.0468 0.34
227.0702 C14H11O3+ 1 227.0703 -0.28
228.0413 C13H8O4+ 1 228.0417 -1.69
230.9959 C8H7O6S+ 1 230.9958 0.47
243.0653 C14H11O4+ 1 243.0652 0.58
291.0326 C14H11O5S+ 1 291.0322 1.5
309.0429 C14H13O6S+ 1 309.0427 0.43
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.0181 13388.4 3
68.9972 27376.2 7
77.0387 17141.7 4
79.0179 29004.1 7
95.0492 47138.6 12
97.0285 79129.6 21
105.0335 426811.8 115
107.0128 21238.4 5
119.0128 10582.9 2
121.0283 29714.5 8
122.0362 6305.7 1
123.0076 12639 3
125.0233 24929.6 6
128.0621 5586.2 1
133.9998 13148.9 3
135.0077 479687.8 129
141.0182 27866.1 7
141.0699 60237.8 16
149.0237 12087.4 3
151.039 69814.1 18
152.0105 24052 6
153.0697 6808.1 1
155.0341 4381.3 1
167.0341 19354.3 5
169.0649 10847.6 2
183.0288 11804.8 3
183.0441 13993.9 3
197.0598 56522.8 15
198.9696 409131.5 110
211.039 125808.1 33
212.0469 40430.2 10
227.0702 18564.8 5
228.0413 32194 8
230.9959 3702482 999
243.0653 101160.8 27
291.0326 16182.5 4
309.0429 3328385.5 898
//
