ACCESSION: MSBNK-Athens_Univ-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
//