ACCESSION: MSBNK-Eawag-EA066013
RECORD_TITLE: Galaxolidone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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-f07e5f9eb84d24d9c123
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.07
115.0542 C9H7+ 1 115.0542 0.12
117.0698 C9H9+ 1 117.0699 -0.48
128.0621 C10H8+ 1 128.0621 0.46
129.0699 C10H9+ 1 129.0699 0.26
131.0856 C10H11+ 1 131.0855 0.25
133.1011 C10H13+ 1 133.1012 -0.2
141.07 C11H9+ 1 141.0699 0.59
142.0777 C11H10+ 1 142.0777 0.06
143.0855 C11H11+ 1 143.0855 -0.12
147.0802 C10H11O+ 1 147.0804 -1.91
155.0856 C12H11+ 1 155.0855 0.47
156.0934 C12H12+ 1 156.0934 0.18
157.0648 C11H9O+ 1 157.0648 0.12
157.1012 C12H13+ 1 157.1012 0.08
167.0856 C13H11+ 1 167.0855 0.32
168.0932 C13H12+ 1 168.0934 -0.67
169.1012 C13H13+ 1 169.1012 0.08
170.109 C13H14+ 1 170.109 0.28
171.1168 C13H15+ 1 171.1168 -0.39
182.109 C14H14+ 1 182.109 0.04
183.0803 C13H11O+ 1 183.0804 -0.72
183.1168 C14H15+ 1 183.1168 0.13
185.0962 C13H13O+ 1 185.0961 0.8
195.0804 C14H11O+ 1 195.0804 -0.31
197.1326 C15H17+ 1 197.1325 0.37
198.1404 C15H18+ 1 198.1403 0.55
210.1039 C15H14O+ 1 210.1039 -0.03
211.1117 C15H15O+ 1 211.1117 -0.2
212.1559 C16H20+ 1 212.156 -0.06
215.1066 C14H15O2+ 1 215.1067 -0.31
225.1274 C16H17O+ 1 225.1274 0.22
226.1355 C16H18O+ 1 226.1352 1.39
227.1797 C17H23+ 1 227.1794 1.38
239.143 C17H19O+ 1 239.143 -0.34
240.1508 C17H20O+ 1 240.1509 -0.4
255.1746 C18H23O+ 1 255.1743 0.89
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
91.0542 5428.1 27
115.0542 5732.3 28
117.0698 3907.8 19
128.0621 8809.6 43
129.0699 52177.6 260
131.0856 3018 15
133.1011 2094.8 10
141.07 9924.4 49
142.0777 26103.2 130
143.0855 7341.7 36
147.0802 1241.9 6
155.0856 27744.4 138
156.0934 9111.2 45
157.0648 6059 30
157.1012 43542.9 217
167.0856 5791.9 28
168.0932 7359.3 36
169.1012 17017.9 84
170.109 2175 10
171.1168 3401.2 16
182.109 24296.1 121
183.0803 3496.7 17
183.1168 32300.1 161
185.0962 3286.6 16
195.0804 2129 10
197.1326 200211.4 999
198.1404 4735.5 23
210.1039 26464.9 132
211.1117 20965.3 104
212.1559 47997.5 239
215.1066 2499.8 12
225.1274 182333 909
226.1355 1448.5 7
227.1797 3136.4 15
239.143 2161.1 10
240.1508 12469.3 62
255.1746 2381.6 11
//
