ACCESSION: MSBNK-KWR-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
//
