MassBank Record: SM822051



 Benzophenone-4; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 //