MassBank Record: AU205302

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Galaxolidone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU205302
RECORD_TITLE: Galaxolidone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.02
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2053

CH$NAME: Galaxolidone CH$NAME: SCHEMBL4657606 CH$NAME: 4,6,6,7,8,8-hexamethyl-4,7-dihydro-3H-cyclopenta[g]isochromen-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H24O2 CH$EXACT_MASS: 272.1776300 CH$SMILES: CC1C(C)(C)c2cc3C(C)COC(=O)c3cc2C1(C)C CH$IUPAC: InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3 CH$LINK: CAS 256393-37-0 CH$LINK: CHEBI 83519 CH$LINK: PUBCHEM CID:69131857 CH$LINK: INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 28290252 CH$LINK: COMPTOX DTXSID10881089
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 12.1 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 279.1591 MS$FOCUSED_ION: PRECURSOR_M/Z 273.1849 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0ab9-0090000000-657a98e51abdebcc666c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0554 C6H9O3+ 2 129.0546 6.11 185.1162 C10H17O3+ 2 185.1172 -5.33 227.1781 C17H23+ 1 227.1794 -5.79 240.1485 C17H20O+ 1 240.1509 -9.91 255.173 C18H23O+ 1 255.1743 -5.43 256.1773 C18H24O+ 1 256.1822 -18.83 271.1895 C18H25NO+ 1 271.1931 -13.12 273.1839 C18H25O2+ 1 273.1849 -3.75 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 129.0554 404 73 185.1162 300 54 227.1781 312 56 240.1485 312 56 255.173 4812 873 256.1773 1536 278 271.1895 452 82 273.1839 5504 999 //