MassBank Record: SM814303



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


ACCESSION: SM814303
RECORD_TITLE: Oxybenzone; 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 8143

CH$NAME: Oxybenzone CH$NAME: 2-hydroxy-4-methoxy-benzophenone CH$NAME: (2-hydroxy-4-methoxyphenyl)-phenylmethanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H12O3 CH$EXACT_MASS: 228.07864 CH$SMILES: COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: CHEBI 34283 CH$LINK: KEGG D05309 CH$LINK: PUBCHEM CID:4632 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4471
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 11.968 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859 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$SPLASH: splash10-0ufr-0940000000-2a55f01ddfa3b0ff8f42 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.62 65.0386 C5H5+ 1 65.0386 0.86 67.0543 C5H7+ 1 67.0542 1.52 77.0385 C6H5+ 1 77.0386 -0.67 81.0334 C5H5O+ 1 81.0335 -0.56 94.0413 C6H6O+ 1 94.0413 -0.53 95.0491 C6H7O+ 1 95.0491 -0.53 105.0334 C7H5O+ 1 105.0335 -0.46 108.0204 C6H4O2+ 1 108.0206 -1.91 123.044 C7H7O2+ 1 123.0441 -0.31 151.0389 C8H7O3+ 1 151.039 -0.45 168.0569 C12H8O+ 1 168.057 -0.33 169.0497 C8H9O4+ 1 169.0495 1.03 229.0859 C14H13O3+ 1 229.0859 -0.16 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0388 164386.8 4 65.0386 93761.7 2 67.0543 50928.2 1 77.0385 343288.6 9 81.0334 54653 1 94.0413 64536.6 1 95.0491 1879969.6 51 105.0334 16760475 457 108.0204 170328.3 4 123.044 240176.4 6 151.0389 36575476 999 168.0569 63933.1 1 169.0497 40880.2 1 229.0859 29538658 806 //