ACCESSION: EA066013
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  91.0542 1 C7H7+ 91.0542 -0.07
  115.0542 1 C9H7+ 115.0542 0.12
  117.0698 1 C9H9+ 117.0699 -0.48
  128.0621 1 C10H8+ 128.0621 0.46
  129.0699 1 C10H9+ 129.0699 0.26
  131.0856 1 C10H11+ 131.0855 0.25
  133.1011 1 C10H13+ 133.1012 -0.2
  141.07 1 C11H9+ 141.0699 0.59
  142.0777 1 C11H10+ 142.0777 0.06
  143.0855 1 C11H11+ 143.0855 -0.12
  147.0802 1 C10H11O+ 147.0804 -1.91
  155.0856 1 C12H11+ 155.0855 0.47
  156.0934 1 C12H12+ 156.0934 0.18
  157.0648 1 C11H9O+ 157.0648 0.12
  157.1012 1 C12H13+ 157.1012 0.08
  167.0856 1 C13H11+ 167.0855 0.32
  168.0932 1 C13H12+ 168.0934 -0.67
  169.1012 1 C13H13+ 169.1012 0.08
  170.109 1 C13H14+ 170.109 0.28
  171.1168 1 C13H15+ 171.1168 -0.39
  182.109 1 C14H14+ 182.109 0.04
  183.0803 1 C13H11O+ 183.0804 -0.72
  183.1168 1 C14H15+ 183.1168 0.13
  185.0962 1 C13H13O+ 185.0961 0.8
  195.0804 1 C14H11O+ 195.0804 -0.31
  197.1326 1 C15H17+ 197.1325 0.37
  198.1404 1 C15H18+ 198.1403 0.55
  210.1039 1 C15H14O+ 210.1039 -0.03
  211.1117 1 C15H15O+ 211.1117 -0.2
  212.1559 1 C16H20+ 212.156 -0.06
  215.1066 1 C14H15O2+ 215.1067 -0.31
  225.1274 1 C16H17O+ 225.1274 0.22
  226.1355 1 C16H18O+ 226.1352 1.39
  227.1797 1 C17H23+ 227.1794 1.38
  239.143 1 C17H19O+ 239.143 -0.34
  240.1508 1 C17H20O+ 240.1509 -0.4
  255.1746 1 C18H23O+ 255.1743 0.89
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  91.0542 5428.1 27
  115.0542 5732.3 28
  117.0698 3907.8 19
  128.0621 8809.6 43
  129.0699 52177.6 260
  131.0856 3018 15
  133.1011 2094.8 10
  141.07 9924.4 49
  142.0777 26103.2 130
  143.0855 7341.7 36
  147.0802 1241.9 6
  155.0856 27744.4 138
  156.0934 9111.2 45
  157.0648 6059 30
  157.1012 43542.9 217
  167.0856 5791.9 28
  168.0932 7359.3 36
  169.1012 17017.9 84
  170.109 2175 10
  171.1168 3401.2 16
  182.109 24296.1 121
  183.0803 3496.7 17
  183.1168 32300.1 161
  185.0962 3286.6 16
  195.0804 2129 10
  197.1326 200211.4 999
  198.1404 4735.5 23
  210.1039 26464.9 132
  211.1117 20965.3 104
  212.1559 47997.5 239
  215.1066 2499.8 12
  225.1274 182333 909
  226.1355 1448.5 7
  227.1797 3136.4 15
  239.143 2161.1 10
  240.1508 12469.3 62
  255.1746 2381.6 11
