ACCESSION: MSBNK-Eawag-EA066005
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 660

CH$NAME: Galaxolidone
CH$NAME: 1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran-1-on
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄O₂
CH$EXACT_MASS: 272.1776
CH$SMILES: CC2(C)c1cc3C(=O)OCC(C)c3cc1C(C)(C)C2C
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$LINK: PUBCHEM CID:69131857
CH$LINK: INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290252
CH$LINK: COMPTOX DTXSID10881089

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 295.1677
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1849
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-0190000000-dcadc4d3aac4e7a7ac70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0697 C10H9+ 1 129.0699 -1.6
  131.0858 C10H11+ 1 131.0855 1.86
  133.1013 C10H13+ 1 133.1012 1.23
  142.0776 C11H10+ 1 142.0777 -0.58
  143.0859 C11H11+ 1 143.0855 2.61
  157.1012 C12H13+ 1 157.1012 0.15
  171.117 C13H15+ 1 171.1168 1.13
  175.1119 C12H15O+ 1 175.1117 0.85
  185.0961 C13H13O+ 1 185.0961 -0.17
  197.1322 C15H17+ 1 197.1325 -1.4
  198.1397 C15H18+ 1 198.1403 -2.89
  203.1067 C13H15O2+ 1 203.1067 -0.03
  211.1122 C15H15O+ 1 211.1117 2.31
  212.1558 C16H20+ 1 212.156 -0.67
  213.1634 C16H21+ 1 213.1638 -1.68
  225.1273 C16H17O+ 1 225.1274 -0.63
  226.1348 C16H18O+ 1 226.1352 -1.67
  227.1794 C17H23+ 1 227.1794 -0.25
  240.1509 C17H20O+ 1 240.1509 -0.03
  245.1529 C16H21O2+ 1 245.1536 -2.84
  255.1742 C18H23O+ 1 255.1743 -0.44
  273.185 C18H25O2+ 1 273.1849 0.38
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  129.0697 17861.5 23
  131.0858 3112.9 4
  133.1013 5513.2 7
  142.0776 5236.4 6
  143.0859 6321.8 8
  157.1012 140968.6 187
  171.117 7362.4 9
  175.1119 29152.7 38
  185.0961 95547 127
  197.1322 19584.4 26
  198.1397 5391.2 7
  203.1067 13626.1 18
  211.1122 7312.3 9
  212.1558 144609.1 192
  213.1634 5718.5 7
  225.1273 185875.7 247
  226.1348 16488.1 21
  227.1794 96713.6 128
  240.1509 366562.1 488
  245.1529 9175.4 12
  255.1742 750234.9 999
  273.185 29716.5 39
//