ACCESSION: MSBNK-CASMI_2016-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, 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 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
CH$LINK: COMPTOX
DTXSID3022405
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.968 min
AC$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
//
