MassBank Record: SM880251



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


ACCESSION: SM880251
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 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
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 10.224 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 307.0281 MS$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$SPLASH: splash10-0a4i-0049000000-ad08ab192ca26f47f98f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.0004 C6H2O3- 1 122.0009 -4.46 145.0295 C9H5O2- 1 145.0295 0.22 149.0245 C8H5O3- 1 149.0244 0.61 149.996 C7H2O4- 1 149.9959 0.74 154.0423 C11H6O- 1 154.0424 -1.06 155.0504 C11H7O- 1 155.0502 1.08 157.968 C5H2O4S- 1 157.9679 0.27 158.0375 C10H6O2- 1 158.0373 1.02 169.0297 C11H5O2- 1 169.0295 1.41 182.0374 C12H6O2- 1 182.0373 0.59 183.0451 C12H7O2- 1 183.0452 -0.27 184.0529 C12H8O2- 1 184.053 -0.22 185.9629 C6H2O5S- 1 185.9628 0.44 186.0323 C11H6O3- 1 186.0322 0.5 197.0248 C12H5O3- 1 197.0244 1.77 198.0324 C12H6O3- 1 198.0322 0.57 199.04 C12H7O3- 1 199.0401 -0.23 200.0479 C12H8O3- 1 200.0479 0.27 200.9863 C7H5O5S- 1 200.9863 -0.21 201.9944 C7H6O5S- 1 201.9941 1.04 210.0323 C13H6O3- 1 210.0322 0.32 211.0402 C13H7O3- 1 211.0401 0.43 212.0481 C13H8O3- 1 212.0479 0.76 213.9578 C7H2O6S- 1 213.9578 0.25 226.0275 C13H6O4- 1 226.0272 1.7 227.0714 C14H11O3- 1 227.0714 0.35 228.0429 C13H8O4- 1 228.0428 0.29 228.9813 C8H5O6S- 1 228.9812 0.27 263.002 C12H7O5S- 1 263.002 0.02 264.0099 C12H8O5S- 1 264.0098 0.52 275.0021 C13H7O5S- 1 275.002 0.47 290.997 C13H7O6S- 1 290.9969 0.45 292.0048 C13H8O6S- 1 292.0047 0.3 307.0282 C14H11O6S- 1 307.0282 0.21 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 122.0004 94520.8 3 145.0295 199094.5 7 149.0245 29066.4 1 149.996 101746.7 4 154.0423 56365 2 155.0504 40405.2 1 157.968 35999.9 1 158.0375 104375.1 4 169.0297 33467.8 1 182.0374 1055429.8 41 183.0451 139370.1 5 184.0529 173109.2 6 185.9629 148959.6 5 186.0323 36303 1 197.0248 50250 1 198.0324 131388 5 199.04 158525.5 6 200.0479 434588.5 17 200.9863 78946.9 3 201.9944 37012 1 210.0323 663943.7 26 211.0402 2043986.8 80 212.0481 433143.4 17 213.9578 498722 19 226.0275 56098.2 2 227.0714 2336224.5 92 228.0429 1459798.6 57 228.9813 850039.3 33 263.002 384800.4 15 264.0099 462057 18 275.0021 31609 1 290.997 1352378.1 53 292.0048 241342.8 9 307.0282 25332260 999 //