ACCESSION: MSBNK-Eawag-EA066006
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0590000000-9193065f5c13dc5710e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.07
115.0537 C9H7+ 1 115.0542 -4.49
117.07 C9H9+ 1 117.0699 0.97
128.062 C10H8+ 1 128.0621 -0.4
129.0699 C10H9+ 1 129.0699 0.18
131.085 C10H11+ 1 131.0855 -4.25
133.1014 C10H13+ 1 133.1012 1.68
142.0777 C11H10+ 1 142.0777 -0.15
143.0854 C11H11+ 1 143.0855 -1.1
156.0932 C12H12+ 1 156.0934 -0.84
157.0642 C11H9O+ 1 157.0648 -3.45
157.1012 C12H13+ 1 157.1012 0.21
169.1015 C13H13+ 1 169.1012 1.97
170.1084 C13H14+ 1 170.109 -3.36
171.1166 C13H15+ 1 171.1168 -1.27
175.1109 C12H15O+ 1 175.1117 -4.86
182.1082 C14H14+ 1 182.109 -4.46
183.1167 C14H15+ 1 183.1168 -0.91
185.0961 C13H13O+ 1 185.0961 0.21
197.1324 C15H17+ 1 197.1325 -0.34
198.1404 C15H18+ 1 198.1403 0.65
210.1046 C15H14O+ 1 210.1039 3.21
211.1118 C15H15O+ 1 211.1117 0.47
212.1559 C16H20+ 1 212.156 -0.15
225.1273 C16H17O+ 1 225.1274 -0.32
226.136 C16H18O+ 1 226.1352 3.51
227.1791 C17H23+ 1 227.1794 -1.57
239.1424 C17H19O+ 1 239.143 -2.64
240.1507 C17H20O+ 1 240.1509 -0.61
255.1742 C18H23O+ 1 255.1743 -0.67
PK$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
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