MassBank MassBank Search Contents Download

MassBank Record: AU244903

Galaxolide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: AU244903
RECORD_TITLE: Galaxolide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 13.493 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$FOCUSED_ION: BASE_PEAK 259.2048
MS$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$SPLASH: splash10-004i-0910000000-7e4194c0228cf375245d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0849 C9H11+ 1 119.0855 -4.88
  129.0686 C10H9+ 1 129.0699 -9.66
  133.0999 C10H13+ 1 133.1012 -9.85
  134.1038 C9[13]CH13+ 1 134.1051 -9.88
  141.0696 C11H9+ 1 141.0699 -1.62
  142.0769 C11H10+ 1 142.0777 -5.63
  145.099 C11H13+ 1 145.1012 -14.93
  146.0703 C10H10O+ 1 146.0726 -15.9
  147.0791 C10H11O+ 1 147.0804 -9.45
  147.1155 C11H15+ 1 147.1168 -9.27
  148.0829 C9[13]CH11O+ 1 148.0843 -9.88
  157.0988 C12H13+ 1 157.1012 -15.3
  159.0821 C11H11O+ 1 159.0804 10.19
  159.1188 C12H15+ 1 159.1168 12.28
  161.0944 C11H13O+ 1 161.0961 -10.33
  162.0989 C10[13]CH13O+ 1 162.1 -6.81
  169.0994 C13H13+ 1 169.1012 -10.26
  170.1056 C13H14+ 1 170.109 -20.16
  171.1146 C13H15+ 1 171.1168 -13.26
  173.1297 C13H17+ 1 173.1325 -16.09
  175.1104 C12H15O+ 1 175.1117 -7.49
  176.1137 C11[13]CH15O+ 1 176.1156 -10.83
  177.1166 C10[13]C2H15O+ 1 177.119 -13.75
  187.1108 C13H15O+ 1 187.1117 -4.8
  189.1239 C13H17O+ 1 189.1274 -18.43
  197.1309 C15H17+ 1 197.1325 -8.05
  210.1364 C16H18+ 1 210.1403 -18.44
  224.1544 C17H20+ 1 224.156 -6.86
  225.0384 C17H5O+ 1 225.0335 22.02
  227.1418 C16H19O+ 1 227.143 -5.35
  228.1479 C15[13]CH19O+ 1 228.1469 4.17
  239.18 C18H23+ 1 239.1794 2.53
  242.1667 C17H22O+ 1 242.1665 0.63
  243.1686 C17H23O+ 1 243.1743 -23.76
  257.1896 C18H25O+ 1 257.19 -1.44
  258.1917 C17[13]CH25O+ 1 258.1939 -8.56
  259.2046 C18H27O+ 1 259.2056 -4.14
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  119.0849 2000 43
  129.0686 680 14
  133.0999 4108 89
  134.1038 464 10
  141.0696 384 8
  142.0769 372 8
  145.099 544 11
  146.0703 340 7
  147.0791 8280 179
  147.1155 692 15
  148.0829 1388 30
  157.0988 972 21
  159.0821 312 6
  159.1188 464 10
  161.0944 7092 153
  162.0989 712 15
  169.0994 948 20
  170.1056 340 7
  171.1146 304 6
  173.1297 336 7
  175.1104 46072 999
  176.1137 6672 144
  177.1166 480 10
  187.1108 1748 37
  189.1239 1208 26
  197.1309 364 7
  210.1364 304 6
  224.1544 1160 25
  225.0384 544 11
  227.1418 2656 57
  228.1479 668 14
  239.18 912 19
  242.1667 1136 24
  243.1686 444 9
  257.1896 2024 43
  258.1917 516 11
  259.2046 392 8
//

system version 2.1.8-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium