ACCESSION: MSBNK-CASMI_2016-SM862902
RECORD_TITLE: Benzophenone-3; 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 8629
CH$NAME: Benzophenone-3
CH$NAME: Oxybenzone
CH$NAME: (2-hydroxy-4-methoxyphenyl)-phenylmethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.07864
CH$SMILES: COc1ccc(C(=O)c2ccccc2)c(O)c1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 11.957 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 229.0857
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-0950000000-1544559b42fcf578bf82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.55
65.0387 C5H5+ 1 65.0386 1.8
67.0543 C5H7+ 1 67.0542 1.18
77.0386 C6H5+ 1 77.0386 -0.27
81.0335 C5H5O+ 1 81.0335 0.47
94.0413 C6H6O+ 1 94.0413 -0.53
95.0491 C6H7O+ 1 95.0491 -0.29
105.0335 C7H5O+ 1 105.0335 -0.24
108.0204 C6H4O2+ 1 108.0206 -1.56
123.0441 C7H7O2+ 1 123.0441 0.37
141.0547 C7H9O3+ 1 141.0546 0.36
151.0389 C8H7O3+ 1 151.039 -0.25
168.0567 C12H8O+ 1 168.057 -1.7
211.0753 C14H11O2+ 1 211.0754 -0.3
229.0859 C14H13O3+ 1 229.0859 -0.03
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
53.0388 229677.9 2
65.0387 182518.9 1
67.0543 172656.8 1
77.0386 1363379.5 13
81.0335 118793.1 1
94.0413 222433.6 2
95.0491 5009391 49
105.0335 46115456 454
108.0204 306081.2 3
123.0441 611906.9 6
141.0547 105502.7 1
151.0389 101408072 999
168.0567 120579.1 1
211.0753 105858.1 1
229.0859 85562624 842
//
