ACCESSION: MSBNK-CASMI_2016-SM822051
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 8220
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.276 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 307.028
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0282
MS$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: splash10-0a4i-0039000000-2906928c028576eb0991
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0004 C6H2O3- 1 122.0009 -4.71
123.0082 C6H3O3- 1 123.0088 -4.52
145.0295 C9H5O2- 1 145.0295 0.22
149.996 C7H2O4- 1 149.9959 0.84
154.0424 C11H6O- 1 154.0424 0.13
155.0504 C11H7O- 1 155.0502 1.18
158.0373 C10H6O2- 1 158.0373 -0.33
182.0373 C12H6O2- 1 182.0373 0.01
183.045 C12H7O2- 1 183.0452 -0.69
184.0531 C12H8O2- 1 184.053 0.61
185.9626 C6H2O5S- 1 185.9628 -1.04
197.0244 C12H5O3- 1 197.0244 -0.24
198.0322 C12H6O3- 1 198.0322 -0.04
199.0401 C12H7O3- 1 199.0401 -0.08
200.0479 C12H8O3- 1 200.0479 -0.04
200.9861 C7H5O5S- 1 200.9863 -0.97
210.0322 C13H6O3- 1 210.0322 -0.04
211.0401 C13H7O3- 1 211.0401 -0.08
212.048 C13H8O3- 1 212.0479 0.54
213.9578 C7H2O6S- 1 213.9578 0.18
226.027 C13H6O4- 1 226.0272 -0.53
227.0714 C14H11O3- 1 227.0714 -0.06
228.0428 C13H8O4- 1 228.0428 -0.11
228.9812 C8H5O6S- 1 228.9812 -0.06
263.002 C12H7O5S- 1 263.002 0.02
264.0098 C12H8O5S- 1 264.0098 -0.06
290.9969 C13H7O6S- 1 290.9969 0.14
292.0046 C13H8O6S- 1 292.0047 -0.44
307.0281 C14H11O6S- 1 307.0282 -0.19
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
122.0004 65173.2 2
123.0082 44256.2 1
145.0295 196644.2 6
149.996 104269.2 3
154.0424 86803.3 3
155.0504 47149.7 1
158.0373 90765.2 3
182.0373 921361.1 31
183.045 131738.3 4
184.0531 187480.4 6
185.9626 122941.3 4
197.0244 58091.1 2
198.0322 142884.2 4
199.0401 151979.6 5
200.0479 488549.2 16
200.9861 105030.1 3
210.0322 731890.6 25
211.0401 1802065.5 62
212.048 461950.4 15
213.9578 456615 15
226.027 70733.4 2
227.0714 2739210.8 94
228.0428 1524941.1 52
228.9812 903379.1 31
263.002 384579.8 13
264.0098 444648.1 15
290.9969 1365327.9 47
292.0046 283183.1 9
307.0281 28875856 999
//
