ACCESSION: MSBNK-Athens_Univ-AU244906
RECORD_TITLE: Galaxolide; LC-ESI-QTOF; MS2; CE: Ramp 20.1-30.2 eV; R=35000; [M+H]+
DATE: 2019.04.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.1-30.2 eV
AC$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 13.487 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$FOCUSED_ION: BASE_PEAK 102.1283
MS$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$SPLASH: splash10-004i-0920000000-d42ac3793b826e43f10c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0861 C9H11+ 1 119.0855 4.84
  133.1003 C10H13+ 1 133.1012 -6.82
  145.1015 C11H13+ 1 145.1012 2.13
  147.0795 C10H11O+ 1 147.0804 -6.58
  148.0834 C9[13]CH11O+ 1 148.0843 -6.51
  157.1009 C12H13+ 1 157.1012 -1.58
  159.1151 C12H15+ 1 159.1168 -10.99
  161.0953 C11H13O+ 1 161.0961 -4.77
  162.099 C10[13]CH13O+ 1 162.1 -5.91
  175.1115 C12H15O+ 1 175.1117 -1.14
  176.1145 C11[13]CH15O+ 1 176.1156 -6.54
  177.1189 C10[13]C2H15O+ 1 177.119 -0.43
  187.1121 C13H15O+ 1 187.1117 1.66
  189.1264 C13H17O+ 1 189.1274 -5.07
  190.1303 C12[13]CH17O+ 1 190.1313 -5.42
  203.143 C14H19O+ 1 203.143 -0.27
  227.1438 C16H19O+ 1 227.143 3.28
  239.18 C18H23+ 1 239.1794 2.32
  242.1664 C17H22O+ 1 242.1665 -0.62
  257.1903 C18H25O+ 1 257.19 1.26
  258.1921 C17[13]CH25O+ 1 258.1939 -7.08
  259.2058 C18H27O+ 1 259.2056 0.47
  260.2093 C17[13]CH27O+ 1 260.2095 -0.78
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  119.0861 968 11
  133.1003 3908 46
  145.1015 536 6
  147.0795 5948 71
  148.0834 836 10
  157.1009 708 8
  159.1151 448 5
  161.0953 10712 128
  162.099 804 9
  175.1115 83476 999
  176.1145 10844 129
  177.1189 700 8
  187.1121 776 9
  189.1264 2992 35
  190.1303 428 5
  203.143 1796 21
  227.1438 1064 12
  239.18 696 8
  242.1664 812 9
  257.1903 4368 52
  258.1921 1280 15
  259.2058 15448 184
  260.2093 2396 28
//