ACCESSION: MSBNK-Athens_Univ-AU244904
RECORD_TITLE: Galaxolide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 13.484 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$FOCUSED_ION: BASE_PEAK 259.2051
MS$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$SPLASH: splash10-004i-0910000000-6de5cad02301c2778ea7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.35
  117.0676 C9H9+ 1 117.0699 -19.78
  119.0839 C9H11+ 1 119.0855 -13.33
  120.0874 C8[13]CH11+ 1 120.0894 -16.7
  128.0609 C10H8+ 1 128.0621 -8.96
  129.0681 C10H9+ 1 129.0699 -13.49
  131.0844 C10H11+ 1 131.0855 -8.3
  132.0552 C9H8O+ 1 132.057 -13.36
  133.1002 C10H13+ 1 133.1012 -7.54
  134.1027 C9[13]CH13+ 1 134.1051 -17.88
  141.0669 C11H9+ 1 141.0699 -20.79
  142.0761 C11H10+ 1 142.0777 -11.46
  146.0715 C10H10O+ 1 146.0726 -7.65
  147.0788 C10H11O+ 1 147.0804 -11.19
  148.0824 C9[13]CH11O+ 1 148.0843 -13.12
  157.0998 C12H13+ 1 157.1012 -8.76
  159.0779 C11H11O+ 1 159.0804 -16.11
  160.085 C11H12O+ 1 160.0883 -20.47
  161.0937 C11H13O+ 1 161.0961 -15.06
  169.1006 C13H13+ 1 169.1012 -3.51
  171.117 C13H15+ 1 171.1168 0.82
  175.1102 C12H15O+ 1 175.1117 -8.76
  176.114 C11[13]CH15O+ 1 176.1156 -9.15
  187.1121 C13H15O+ 1 187.1117 2.08
  194.1088 C15H14+ 1 194.109 -1.22
  209.1317 C16H17+ 1 209.1325 -3.75
  210.1354 C16H18+ 1 210.1403 -23.18
  212.1186 C15H16O+ 1 212.1196 -4.4
  224.1548 C17H20+ 1 224.156 -5.36
  227.1409 C16H19O+ 1 227.143 -9.6
  228.1485 C16H20O+ 1 228.1509 -10.3
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  115.0542 416 41
  117.0676 432 42
  119.0839 3380 334
  120.0874 360 35
  128.0609 900 89
  129.0681 2296 227
  131.0844 844 83
  132.0552 492 48
  133.1002 2864 283
  134.1027 348 34
  141.0669 808 80
  142.0761 500 49
  146.0715 304 30
  147.0788 7232 716
  148.0824 952 94
  157.0998 752 74
  159.0779 332 32
  160.085 456 45
  161.0937 1904 188
  169.1006 420 41
  171.117 316 31
  175.1102 10084 999
  176.114 1388 137
  187.1121 344 34
  194.1088 324 32
  209.1317 864 85
  210.1354 300 29
  212.1186 316 31
  224.1548 392 38
  227.1409 2932 290
  228.1485 992 98
//