MassBank Record: AU205305

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Galaxolidone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU205305
RECORD_TITLE: Galaxolidone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 279.1589 MS$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$SPLASH: splash10-004j-0930000000-52fee943bb3501fd8623 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.0609 C10H8+ 1 128.0621 -9.13 129.0694 C10H9+ 1 129.0699 -3.42 141.0686 C11H9+ 1 141.0699 -9.27 142.0769 C11H10+ 1 142.0777 -5.32 153.0681 C12H9+ 1 153.0699 -11.58 155.0841 C12H11+ 1 155.0855 -9.02 157.0992 C12H13+ 1 157.1012 -12.58 168.0911 C13H12+ 1 168.0934 -13.45 169.099 C13H13+ 1 169.1012 -12.72 182.1096 C14H14+ 1 182.109 3.52 183.1148 C14H15+ 1 183.1168 -11.33 197.1308 C15H17+ 1 197.1325 -8.49 198.1352 C10H18N2O2+ 1 198.1363 -5.56 210.1046 C15H14O+ 1 210.1039 3.36 211.1107 C15H15O+ 1 211.1117 -5.12 225.1279 C16H17O+ 1 225.1274 2.09 226.1312 C16H18O+ 1 226.1352 -17.74 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 128.0609 376 185 129.0694 884 435 141.0686 392 193 142.0769 636 313 153.0681 320 157 155.0841 668 329 157.0992 344 169 168.0911 396 195 169.099 424 208 182.1096 476 234 183.1148 464 228 197.1308 2028 999 198.1352 408 200 210.1046 436 214 211.1107 456 224 225.1279 1384 681 226.1312 484 238 //