MassBank Record: KW107002



 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW107002
RECORD_TITLE: 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1070

CH$NAME: 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H28O4 CH$EXACT_MASS: 320.1988 CH$SMILES: C1CC(CC=C1)C2OCC3(CO2)COC(OC3)C4CCC=CC4 CH$IUPAC: InChI=1S/C19H28O4/c1-3-7-15(8-4-1)17-20-11-19(12-21-17)13-22-18(23-14-19)16-9-5-2-6-10-16/h1-3,5,15-18H,4,6-14H2 CH$LINK: CAS 6600-31-3 CH$LINK: PUBCHEM CID:98143 CH$LINK: INCHIKEY WKTJXDHLMJKSGI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 88614 CH$LINK: COMPTOX DTXSID9052343
AC$INSTRUMENT: Orbitrap Classic, 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 32.567 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.2055 MS$FOCUSED_ION: PRECURSOR_M/Z 321.206 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-03di-0090000000-693a863c69899783e02a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0698 C6H9+ 1 81.0699 -0.84 91.0539 C7H7+ 1 91.0542 -3.65 95.0854 C7H11+ 1 95.0855 -0.98 109.0651 C7H9O+ 1 109.0648 2.98 121.0885 C8H11N+ 1 121.0886 -0.64 127.0753 C7H11O2+ 1 127.0754 -0.72 133.1011 C10H13+ 1 133.1012 -0.54 163.1113 C11H15O+ 1 163.1117 -3 175.1481 C13H19+ 1 175.1481 -0.41 179.1064 C11H15O2+ 1 179.1067 -1.18 181.1219 C11H17O2+ 1 181.1223 -2.06 185.1329 C14H17+ 1 185.1325 2.14 191.1068 C12H15O2+ 1 191.1067 0.81 197.117 C11H17O3+ 1 197.1172 -1.33 203.143 C14H19O+ 1 203.143 -0.33 209.1174 C12H17O3+ 1 209.1172 0.64 211.1326 C12H19O3+ 1 211.1329 -1.29 227.1271 C12H19O4+ 1 227.1278 -2.99 257.9978 C19NO+ 1 257.9974 1.41 273.1847 C18H25O2+ 1 273.1849 -0.67 303.1945 C19H27O3+ 1 303.1955 -3.14 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 81.0698 6439.4 20 91.0539 749.8 2 95.0854 769.2 2 109.0651 961.3 3 121.0885 482.9 1 127.0753 2004.1 6 133.1011 2729.1 8 163.1113 549.6 1 175.1481 4888.1 15 179.1064 11756.1 37 181.1219 1186.3 3 185.1329 2490.9 8 191.1068 538.6 1 197.117 1311.5 4 203.143 3223.5 10 209.1174 3313.6 10 211.1326 309462.4 999 227.1271 3021.3 9 257.9978 458.2 1 273.1847 753.2 2 303.1945 7146.1 23 //

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