ACCESSION: MSBNK-KWR-KW107003
RECORD_TITLE: 3,9-dicyclohex-3-enyl-2,4,8,10-tetraoxaspiro[5.5]undecane; LC-ESI-ITFT; MS2; CE: 35 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 35 eV FT-MS II
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-0090000000-351e0318c9ccd665ee84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.47
81.0698 C6H9+ 1 81.0699 -1.21
95.0854 C7H11+ 1 95.0855 -1.78
105.0697 C8H9+ 1 105.0699 -1.59
109.0647 C7H9O+ 1 109.0648 -0.44
117.0697 C9H9+ 1 117.0699 -1.23
119.0854 C9H11+ 1 119.0855 -1.29
125.0959 C8H13O+ 1 125.0961 -1.64
127.0753 C7H11O2+ 1 127.0754 -0.78
131.0854 C10H11+ 1 131.0855 -1.29
133.101 C10H13+ 1 133.1012 -1.46
135.1168 C10H15+ 1 135.1168 -0.04
143.0855 C11H11+ 1 143.0855 -0.44
145.101 C11H13+ 1 145.1012 -0.92
147.1166 C11H15+ 1 147.1168 -1.39
159.1168 C12H15+ 1 159.1168 -0.04
163.112 C11H15O+ 1 163.1117 1.39
175.1479 C13H19+ 1 175.1481 -1.19
179.1064 C11H15O2+ 1 179.1067 -1.18
181.1218 C11H17O2+ 1 181.1223 -2.99
185.1322 C14H17+ 1 185.1325 -1.48
187.1479 C14H19+ 1 187.1481 -0.95
191.1065 C12H15O2+ 1 191.1067 -0.7
195.1376 C12H19O2+ 1 195.138 -1.96
197.117 C11H17O3+ 1 197.1172 -1.1
203.1428 C14H19O+ 1 203.143 -1.31
209.1171 C12H17O3+ 1 209.1172 -0.6
211.1325 C12H19O3+ 1 211.1329 -1.72
223.1327 C13H19O3+ 1 223.1329 -0.81
227.1273 C12H19O4+ 1 227.1278 -2.05
229.1427 C12H21O4+ 1 229.1434 -3.01
249.1631 C19H21+ 1 249.1638 -2.71
267.1732 C19H23O+ 1 267.1743 -4.09
273.1839 C18H25O2+ 1 273.1849 -3.8
285.1841 C19H25O2+ 1 285.1849 -2.78
303.1949 C19H27O3+ 1 303.1955 -1.93
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
79.054 407.7 1
81.0698 5485.1 23
95.0854 536.2 2
105.0697 646.3 2
109.0647 331.7 1
117.0697 425.7 1
119.0854 275.5 1
125.0959 806.6 3
127.0753 1127.7 4
131.0854 314.8 1
133.101 2034.6 8
135.1168 314.2 1
143.0855 325.8 1
145.101 520.1 2
147.1166 1248.2 5
159.1168 355.4 1
163.112 506.3 2
175.1479 3618 15
179.1064 7661 33
181.1218 498.1 2
185.1322 1822 7
187.1479 1016.9 4
191.1065 425.4 1
195.1376 334.6 1
197.117 1001.9 4
203.1428 1815.5 7
209.1171 2454.9 10
211.1325 231233.5 999
223.1327 410.4 1
227.1273 1998.4 8
229.1427 349.2 1
249.1631 251.5 1
267.1732 304.2 1
273.1839 605.6 2
285.1841 439.2 1
303.1949 5598.2 24
//
