ACCESSION: MSBNK-Eawag-EA066007
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004j-0950000000-12b42ea9001c3af68fba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.054 C7H7+ 1 91.0542 -2.27
115.0543 C9H7+ 1 115.0542 0.46
117.0697 C9H9+ 1 117.0699 -1.34
128.062 C10H8+ 1 128.0621 -0.25
129.0699 C10H9+ 1 129.0699 0.18
131.0859 C10H11+ 1 131.0855 2.69
133.1008 C10H13+ 1 133.1012 -2.61
141.0697 C11H9+ 1 141.0699 -1.11
142.0777 C11H10+ 1 142.0777 -0.15
143.0856 C11H11+ 1 143.0855 0.44
155.0856 C12H11+ 1 155.0855 0.54
156.0934 C12H12+ 1 156.0934 0.24
157.0644 C11H9O+ 1 157.0648 -2.56
157.1012 C12H13+ 1 157.1012 0.27
167.0848 C13H11+ 1 167.0855 -4.23
168.0933 C13H12+ 1 168.0934 -0.07
169.1011 C13H13+ 1 169.1012 -0.22
170.109 C13H14+ 1 170.109 -0.07
171.1169 C13H15+ 1 171.1168 0.66
182.109 C14H14+ 1 182.109 0.21
183.0796 C13H11O+ 1 183.0804 -4.87
183.117 C14H15+ 1 183.1168 0.89
185.0959 C13H13O+ 1 185.0961 -1.03
195.0801 C14H11O+ 1 195.0804 -1.75
197.1325 C15H17+ 1 197.1325 0.07
198.1405 C15H18+ 1 198.1403 1.1
210.1039 C15H14O+ 1 210.1039 -0.08
211.1118 C15H15O+ 1 211.1117 0.42
212.1559 C16H20+ 1 212.156 -0.25
215.1068 C14H15O2+ 1 215.1067 0.72
225.1274 C16H17O+ 1 225.1274 0.04
227.1797 C17H23+ 1 227.1794 1.11
239.1421 C17H19O+ 1 239.143 -3.98
240.1513 C17H20O+ 1 240.1509 1.76
245.1543 C16H21O2+ 1 245.1536 2.91
PK$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
//
