ACCESSION: EA066006
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  91.0542 1 C7H7+ 91.0542 -0.07
  115.0537 1 C9H7+ 115.0542 -4.49
  117.07 1 C9H9+ 117.0699 0.97
  128.062 1 C10H8+ 128.0621 -0.4
  129.0699 1 C10H9+ 129.0699 0.18
  131.085 1 C10H11+ 131.0855 -4.25
  133.1014 1 C10H13+ 133.1012 1.68
  142.0777 1 C11H10+ 142.0777 -0.15
  143.0854 1 C11H11+ 143.0855 -1.1
  156.0932 1 C12H12+ 156.0934 -0.84
  157.0642 1 C11H9O+ 157.0648 -3.45
  157.1012 1 C12H13+ 157.1012 0.21
  169.1015 1 C13H13+ 169.1012 1.97
  170.1084 1 C13H14+ 170.109 -3.36
  171.1166 1 C13H15+ 171.1168 -1.27
  175.1109 1 C12H15O+ 175.1117 -4.86
  182.1082 1 C14H14+ 182.109 -4.46
  183.1167 1 C14H15+ 183.1168 -0.91
  185.0961 1 C13H13O+ 185.0961 0.21
  197.1324 1 C15H17+ 197.1325 -0.34
  198.1404 1 C15H18+ 198.1403 0.65
  210.1046 1 C15H14O+ 210.1039 3.21
  211.1118 1 C15H15O+ 211.1117 0.47
  212.1559 1 C16H20+ 212.156 -0.15
  225.1273 1 C16H17O+ 225.1274 -0.32
  226.136 1 C16H18O+ 226.1352 3.51
  227.1791 1 C17H23+ 227.1794 -1.57
  239.1424 1 C17H19O+ 239.143 -2.64
  240.1507 1 C17H20O+ 240.1509 -0.61
  255.1742 1 C18H23O+ 255.1743 -0.67
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  91.0542 5603 11
  115.0537 3625.1 7
  117.07 5970.6 12
  128.062 7731.6 15
  129.0699 75299.1 153
  131.085 6255.8 12
  133.1014 6886.4 14
  142.0777 25621.9 52
  143.0854 13459.3 27
  156.0932 3945.4 8
  157.0642 18612.7 37
  157.1012 154654.8 315
  169.1015 6330.4 12
  170.1084 4748.6 9
  171.1166 10319.4 21
  175.1109 8554.4 17
  182.1082 5686 11
  183.1167 16844.3 34
  185.0961 54249.3 110
  197.1324 183775.7 375
  198.1404 13310.9 27
  210.1046 9901 20
  211.1118 30635.7 62
  212.1559 240082 489
  225.1273 489527.3 999
  226.136 8227 16
  227.1791 39769.6 81
  239.1424 4071.7 8
  240.1507 162153.9 330
  255.1742 113544 231
