ACCESSION: MSBNK-Athens_Univ-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
//