ACCESSION: EA066007
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: INCHIKEY PGMHPYRIXBRRQD-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  91.054 1 C7H7+ 91.0542 -2.27
  115.0543 1 C9H7+ 115.0542 0.46
  117.0697 1 C9H9+ 117.0699 -1.34
  128.062 1 C10H8+ 128.0621 -0.25
  129.0699 1 C10H9+ 129.0699 0.18
  131.0859 1 C10H11+ 131.0855 2.69
  133.1008 1 C10H13+ 133.1012 -2.61
  141.0697 1 C11H9+ 141.0699 -1.11
  142.0777 1 C11H10+ 142.0777 -0.15
  143.0856 1 C11H11+ 143.0855 0.44
  155.0856 1 C12H11+ 155.0855 0.54
  156.0934 1 C12H12+ 156.0934 0.24
  157.0644 1 C11H9O+ 157.0648 -2.56
  157.1012 1 C12H13+ 157.1012 0.27
  167.0848 1 C13H11+ 167.0855 -4.23
  168.0933 1 C13H12+ 168.0934 -0.07
  169.1011 1 C13H13+ 169.1012 -0.22
  170.109 1 C13H14+ 170.109 -0.07
  171.1169 1 C13H15+ 171.1168 0.66
  182.109 1 C14H14+ 182.109 0.21
  183.0796 1 C13H11O+ 183.0804 -4.87
  183.117 1 C14H15+ 183.1168 0.89
  185.0959 1 C13H13O+ 185.0961 -1.03
  195.0801 1 C14H11O+ 195.0804 -1.75
  197.1325 1 C15H17+ 197.1325 0.07
  198.1405 1 C15H18+ 198.1403 1.1
  210.1039 1 C15H14O+ 210.1039 -0.08
  211.1118 1 C15H15O+ 211.1117 0.42
  212.1559 1 C16H20+ 212.156 -0.25
  215.1068 1 C14H15O2+ 215.1067 0.72
  225.1274 1 C16H17O+ 225.1274 0.04
  227.1797 1 C17H23+ 227.1794 1.11
  239.1421 1 C17H19O+ 239.143 -3.98
  240.1513 1 C17H20O+ 240.1509 1.76
  245.1543 1 C16H21O2+ 245.1536 2.91
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  91.054 6120.6 17
  115.0543 10085 28
  117.0697 7044.1 19
  128.062 20517.7 57
  129.0699 98402.2 274
  131.0859 5970.1 16
  133.1008 3779.8 10
  141.0697 15018.1 41
  142.0777 61337.3 170
  143.0856 11749.7 32
  155.0856 44236.3 123
  156.0934 17833.4 49
  157.0644 15282.7 42
  157.1012 81101.9 225
  167.0848 11436.3 31
  168.0933 13452.1 37
  169.1011 34515 96
  170.109 6079.3 16
  171.1169 9338.8 26
  182.109 59702.3 166
  183.0796 8572.1 23
  183.117 35249.5 98
  185.0959 16508.3 45
  195.0801 5011.1 13
  197.1325 358705.7 999
  198.1405 6052.4 16
  210.1039 47167.1 131
  211.1118 18891.6 52
  212.1559 86607.5 241
  215.1068 6279.5 17
  225.1274 351093.2 977
  227.1797 3414.2 9
  239.1421 4289.6 11
  240.1513 23032.5 64
  245.1543 2939.3 8
