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MassBank Record: KW107004

3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW107004
RECORD_TITLE: 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-03di-0090000000-572373402a1937968a91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0698 C6H9+ 1 81.0699 -0.84
  95.0855 C7H11+ 1 95.0855 -0.57
  105.0698 C8H9+ 1 105.0699 -0.57
  109.0647 C7H9O+ 1 109.0648 -1.21
  127.0752 C7H11O2+ 1 127.0754 -0.96
  133.101 C10H13+ 1 133.1012 -1.11
  134.0243 C7H4NO2+ 1 134.0237 4.87
  135.1169 C10H15+ 1 135.1168 0.86
  147.1168 C11H15+ 1 147.1168 -0.04
  159.1166 C12H15+ 1 159.1168 -1.28
  163.1117 C11H15O+ 1 163.1117 -0.1
  175.148 C13H19+ 1 175.1481 -0.93
  179.1064 C11H15O2+ 1 179.1067 -1.26
  181.1221 C11H17O2+ 1 181.1223 -0.88
  185.1322 C14H17+ 1 185.1325 -1.48
  191.1065 C12H15O2+ 1 191.1067 -0.7
  197.1171 C11H17O3+ 1 197.1172 -0.79
  203.1429 C14H19O+ 1 203.143 -0.78
  209.117 C12H17O3+ 1 209.1172 -1.03
  211.1326 C12H19O3+ 1 211.1329 -1.29
  227.1274 C12H19O4+ 1 227.1278 -1.72
  285.1852 C19H25O2+ 1 285.1849 1.18
  303.1952 C19H27O3+ 1 303.1955 -1.03
  317.2082 C15H29N2O5+ 1 317.2071 3.54
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  81.0698 4290.8 22
  95.0855 682.5 3
  105.0698 763.6 3
  109.0647 539.1 2
  127.0752 816.7 4
  133.101 2013.2 10
  134.0243 289.5 1
  135.1169 403.2 2
  147.1168 944.7 4
  159.1166 534.7 2
  163.1117 547.6 2
  175.148 2574.1 13
  179.1064 6891.2 35
  181.1221 572.6 2
  185.1322 1614.7 8
  191.1065 660.3 3
  197.1171 934.1 4
  203.1429 1777.2 9
  209.117 2427.1 12
  211.1326 191863 999
  227.1274 2296.6 11
  285.1852 496.7 2
  303.1952 4485 23
  317.2082 306.2 1
//

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