ACCESSION: MSBNK-KWR-KW107001
RECORD_TITLE: 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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$SPLASH: splash10-004r-0910000000-95fa7fbcc62bdaa0edc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.1743 C9H23O+ 1 147.1743 -0.28
  179.0346 C9H7O4+ 1 179.0339 3.95
  185.0952 C13H13O+ 1 185.0961 -4.57
  187.1481 C14H19+ 1 187.1481 0.03
  193.1228 C12H17O2+ 1 193.1223 2.33
  197.097 C14H13O+ 1 197.0961 4.53
  205.0517 C14H7NO+ 1 205.0522 -2.38
  207.159 C10H23O4+ 1 207.1591 -0.43
  213.2315 C13H29N2+ 1 213.2325 -4.78
  239.2234 C15H29NO+ 1 239.2244 -3.96
  249.2077 C16H27NO+ 1 249.2087 -4.19
  267.1959 C16H27O3+ 1 267.1955 1.58
  285.1558 C14H23NO5+ 1 285.1571 -4.39
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  147.1743 144.6 97
  179.0346 1475.7 999
  185.0952 551.2 373
  187.1481 285.6 193
  193.1228 76.6 51
  197.097 171.6 116
  205.0517 34 23
  207.159 62.9 42
  213.2315 11.4 7
  239.2234 62.6 42
  249.2077 110.9 75
  267.1959 35.5 24
  285.1558 59.8 40
//