ACCESSION: MSBNK-Eawag-EA066011
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0a4i-0190000000-d1b8b4f1904b4f7f2668
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0696 C10H9+ 1 129.0699 -1.91
131.0855 C10H11+ 1 131.0855 0.02
133.101 C10H13+ 1 133.1012 -1.4
142.0776 C11H10+ 1 142.0777 -1
143.0854 C11H11+ 1 143.0855 -0.89
147.08 C10H11O+ 1 147.0804 -3.2
157.0647 C11H9O+ 1 157.0648 -0.39
157.101 C12H13+ 1 157.1012 -0.81
171.1167 C13H15+ 1 171.1168 -0.45
175.1117 C12H15O+ 1 175.1117 -0.41
185.0959 C13H13O+ 1 185.0961 -0.87
197.1324 C15H17+ 1 197.1325 -0.24
198.1405 C15H18+ 1 198.1403 0.9
203.1063 C13H15O2+ 1 203.1067 -1.7
211.1116 C15H15O+ 1 211.1117 -0.72
212.1558 C16H20+ 1 212.156 -0.48
213.1635 C16H21+ 1 213.1638 -1.25
225.1272 C16H17O+ 1 225.1274 -0.67
226.1351 C16H18O+ 1 226.1352 -0.43
227.1793 C17H23+ 1 227.1794 -0.74
239.1435 C17H19O+ 1 239.143 1.87
240.1507 C17H20O+ 1 240.1509 -0.49
245.1532 C16H21O2+ 1 245.1536 -1.82
255.1742 C18H23O+ 1 255.1743 -0.52
273.1848 C18H25O2+ 1 273.1849 -0.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
129.0696 8665 20
131.0855 2713.5 6
133.101 2524.8 5
142.0776 3557.7 8
143.0854 2567.5 6
147.08 2241.5 5
157.0647 5877.1 13
157.101 89787.7 210
171.1167 3575.9 8
175.1117 13559.2 31
185.0959 48024.4 112
197.1324 11084 25
198.1405 5027.6 11
203.1063 9966.1 23
211.1116 11576.6 27
212.1558 80031 187
213.1635 2697.4 6
225.1272 110791.6 259
226.1351 23106.4 54
227.1793 54035.2 126
239.1435 3664.7 8
240.1507 198241.1 463
245.1532 6576.3 15
255.1742 427087.4 999
273.1848 18210.4 42
//
