ACCESSION: MSBNK-Athens_Univ-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
//