MassBank Record: AU205304

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Galaxolidone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU205304
RECORD_TITLE: Galaxolidone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 279.1588 MS$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$SPLASH: splash10-004i-0590000000-30bade516d31453bfbd4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0695 C10H9+ 1 129.0699 -3.1 142.0766 C11H10+ 1 142.0777 -7.66 157.1004 C12H13+ 1 157.1012 -4.8 169.1009 C13H13+ 1 169.1012 -1.71 183.1159 C14H15+ 1 183.1168 -5.06 185.0936 C13H13O+ 1 185.0961 -13.42 197.1312 C15H17+ 1 197.1325 -6.29 198.137 C15H18+ 1 198.1403 -16.5 211.11 C15H15O+ 1 211.1117 -8.21 212.1555 C16H20+ 1 212.156 -1.98 213.1585 C11H21N2O2+ 1 213.1598 -6.04 225.1262 C16H17O+ 1 225.1274 -5.46 226.1321 C16H18O+ 1 226.1352 -13.62 240.1504 C17H20O+ 1 240.1509 -1.85 255.1751 C18H23O+ 1 255.1743 2.96 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 129.0695 628 229 142.0766 324 118 157.1004 808 295 169.1009 316 115 183.1159 352 128 185.0936 388 142 197.1312 1076 394 198.137 352 128 211.11 636 232 212.1555 1112 407 213.1585 300 109 225.1262 2728 999 226.1321 820 300 240.1504 940 344 255.1751 552 202 //