ACCESSION: MSBNK-Eawag-EA066012
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-004i-0590000000-867100ca1842bf5f3297
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.07 C9H9+ 1 117.0699 0.8
  128.0622 C10H8+ 1 128.0621 1.24
  129.0698 C10H9+ 1 129.0699 -0.52
  131.0855 C10H11+ 1 131.0855 0.02
  142.0776 C11H10+ 1 142.0777 -0.58
  143.0854 C11H11+ 1 143.0855 -1.1
  155.0856 C12H11+ 1 155.0855 0.73
  156.0931 C12H12+ 1 156.0934 -1.81
  157.0645 C11H9O+ 1 157.0648 -1.98
  157.1011 C12H13+ 1 157.1012 -0.55
  169.1012 C13H13+ 1 169.1012 0.2
  170.1089 C13H14+ 1 170.109 -0.6
  171.1166 C13H15+ 1 171.1168 -1.21
  175.1119 C12H15O+ 1 175.1117 0.96
  182.1084 C14H14+ 1 182.109 -3.3
  183.081 C13H11O+ 1 183.0804 3.22
  183.1167 C14H15+ 1 183.1168 -0.47
  185.096 C13H13O+ 1 185.0961 -0.22
  197.1324 C15H17+ 1 197.1325 -0.59
  198.1401 C15H18+ 1 198.1403 -1.02
  210.1042 C15H14O+ 1 210.1039 1.54
  211.1117 C15H15O+ 1 211.1117 -0.29
  212.1559 C16H20+ 1 212.156 -0.29
  213.1641 C16H21+ 1 213.1638 1.56
  215.1066 C14H15O2+ 1 215.1067 -0.21
  225.1273 C16H17O+ 1 225.1274 -0.54
  226.1355 C16H18O+ 1 226.1352 1.08
  227.1792 C17H23+ 1 227.1794 -0.87
  239.1431 C17H19O+ 1 239.143 0.41
  240.1507 C17H20O+ 1 240.1509 -0.49
  245.1533 C16H21O2+ 1 245.1536 -1.29
  255.1739 C18H23O+ 1 255.1743 -1.69
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  117.07 2877.5 10
  128.0622 3946.5 14
  129.0698 40146 145
  131.0855 3229.7 11
  142.0776 19157.7 69
  143.0854 6211.7 22
  155.0856 3224.9 11
  156.0931 2624.4 9
  157.0645 11272.7 40
  157.1011 87169 315
  169.1012 3782.8 13
  170.1089 3921.4 14
  171.1166 8212.3 29
  175.1119 4902.8 17
  182.1084 4219 15
  183.081 2610.4 9
  183.1167 15304.5 55
  185.096 32388.1 117
  197.1324 103857.4 375
  198.1401 11382.5 41
  210.1042 4455.1 16
  211.1117 27396 99
  212.1559 122936.3 444
  213.1641 2573.9 9
  215.1066 2642.2 9
  225.1273 276307 999
  226.1355 8110 29
  227.1792 21730 78
  239.1431 2687.9 9
  240.1507 90720.5 328
  245.1533 2398.3 8
  255.1739 60116.7 217
//