MassBank Record: AU205303

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Galaxolidone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU205303
RECORD_TITLE: Galaxolidone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.03
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 12.0 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$FOCUSED_ION: BASE_PEAK 279.1589 MS$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$SPLASH: splash10-0a4i-0290000000-1f967574a419dbd3d727 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 143.0819 C6H11N2O2+ 1 143.0815 3.02 157.0992 C12H13+ 1 157.1012 -12.49 175.1116 C12H15O+ 1 175.1117 -0.91 185.0951 C13H13O+ 1 185.0961 -5.42 197.1303 C15H17+ 1 197.1325 -10.81 212.156 C16H20+ 1 212.156 0.07 225.1266 C16H17O+ 1 225.1274 -3.59 226.1333 C16H18O+ 1 226.1352 -8.67 227.1773 C17H23+ 1 227.1794 -9.27 240.1497 C17H20O+ 1 240.1509 -4.78 255.1732 C18H23O+ 1 255.1743 -4.63 256.1769 C13H24N2O3+ 1 256.1781 -4.84 273.1837 C18H25O2+ 1 273.1849 -4.44 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 143.0819 312 69 157.0992 720 161 175.1116 320 71 185.0951 672 150 197.1303 380 85 212.156 876 196 225.1266 820 183 226.1333 636 142 227.1773 460 103 240.1497 1524 341 255.1732 4456 999 256.1769 964 216 273.1837 496 111 //