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MassBank Record: AU244905

Galaxolide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU244905
RECORD_TITLE: Galaxolide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2449

CH$NAME: Galaxolide
CH$NAME: Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-
CH$NAME: 4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H26O
CH$EXACT_MASS: 258.1983655
CH$SMILES: CC1C(C)(C)C2=CC3=C(C=C2C1(C)C)C(C)COC3
CH$IUPAC: InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3
CH$LINK: CAS 1222-05-5
CH$LINK: CHEBI 83784
CH$LINK: PUBCHEM CID:91497
CH$LINK: INCHIKEY ONKNPOPIGWHAQC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82618
CH$LINK: COMPTOX DTXSID8027373

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 13.454 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$FOCUSED_ION: BASE_PEAK 259.2054
MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00os-0900000000-f0f6d60f7da27d025d2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.053 C9H7+ 1 115.0542 -10.95
  117.0694 C9H9+ 1 117.0699 -4.36
  119.084 C9H11+ 1 119.0855 -12.92
  128.061 C10H8+ 1 128.0621 -7.93
  129.0686 C10H9+ 1 129.0699 -9.82
  131.0845 C10H11+ 1 131.0855 -7.61
  132.056 C9H8O+ 1 132.057 -7.64
  132.0915 C10H12+ 1 132.0934 -14.2
  133.1003 C10H13+ 1 133.1012 -6.79
  141.0694 C11H9+ 1 141.0699 -3.19
  142.075 C11H10+ 1 142.0777 -18.88
  143.0849 C11H11+ 1 143.0855 -4.29
  145.0621 C10H9O+ 1 145.0648 -18.26
  146.0717 C10H10O+ 1 146.0726 -6.02
  147.0788 C10H11O+ 1 147.0804 -11.38
  148.0834 C9[13]CH11O+ 1 148.0843 -6.19
  155.0855 C12H11+ 1 155.0855 -0.48
  171.114 C13H15+ 1 171.1168 -16.31
  175.1093 C12H15O+ 1 175.1117 -13.96
  179.0849 C14H11+ 1 179.0855 -3.68
  209.1312 C16H17+ 1 209.1325 -5.88
  212.1196 C15H16O+ 1 212.1196 0.21
  227.1419 C16H19O+ 1 227.143 -4.95
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  115.053 612 175
  117.0694 1100 315
  119.084 3484 999
  128.061 1636 469
  129.0686 1944 557
  131.0845 592 169
  132.056 348 99
  132.0915 324 92
  133.1003 1064 305
  141.0694 636 182
  142.075 628 180
  143.0849 488 139
  145.0621 736 211
  146.0717 456 130
  147.0788 2816 807
  148.0834 336 96
  155.0855 360 103
  171.114 308 88
  175.1093 940 269
  179.0849 444 127
  209.1312 488 139
  212.1196 456 130
  227.1419 828 237
//

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