ACCESSION: MSBNK-KWR-KW108703
RECORD_TITLE: 1,4-dioxacyclohexadecane-5,16-dione; 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 1087
CH$NAME: 1,4-dioxacyclohexadecane-5,16-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H24O4
CH$EXACT_MASS: 256.1675
CH$SMILES: O=C(OCCOC(=O)CCCCCCCCC1)C1
CH$IUPAC: InChI=1S/C14H24O4/c15-13-9-7-5-3-1-2-4-6-8-10-14(16)18-12-11-17-13/h1-12H2
CH$LINK: CAS
54982-83-1
CH$LINK: PUBCHEM
CID:41270
CH$LINK: INCHIKEY
GJJSUPSPZIZYPM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
37664
CH$LINK: COMPTOX
DTXSID1044568
AC$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$CHROMATOGRAPHY: RETENTION_TIME 26.137 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 257.1748
MS$FOCUSED_ION: PRECURSOR_M/Z 257.1747
MS$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: splash10-0002-1910000000-e877ff69056fb84a09cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.96
69.07 C5H9+ 1 69.0699 1.34
73.1015 C5H13+ 1 73.1012 4.13
77.0387 C6H5+ 1 77.0386 2.05
79.0543 C6H7+ 1 79.0542 0.81
81.0699 C6H9+ 1 81.0699 0.86
83.0491 C5H7O+ 1 83.0491 -0.56
83.0856 C6H11+ 1 83.0855 0.81
85.0649 C5H9O+ 1 85.0648 1.76
91.0543 C7H7+ 1 91.0542 0.87
93.07 C7H9+ 1 93.0699 0.99
95.0856 C7H11+ 1 95.0855 0.63
97.0649 C6H9O+ 1 97.0648 0.68
97.1012 C7H13+ 1 97.1012 0.75
107.0856 C8H11+ 1 107.0855 0.49
109.1012 C8H13+ 1 109.1012 0.67
111.0805 C7H11O+ 1 111.0804 0.44
115.0754 C6H11O2+ 1 115.0754 0.26
117.07 C9H9+ 1 117.0699 0.66
119.0856 C9H11+ 1 119.0855 0.37
121.1013 C9H13+ 1 121.1012 0.79
123.1169 C9H15+ 1 123.1168 0.7
125.0963 C8H13O+ 1 125.0961 1.53
129.091 C7H13O2+ 1 129.091 0.1
131.0856 C10H11+ 1 131.0855 0.46
133.1013 C10H13+ 1 133.1012 1.18
135.117 C10H15+ 1 135.1168 1.09
147.1169 C11H15+ 1 147.1168 0.69
149.1327 C11H17+ 1 149.1325 1.33
159.117 C12H15+ 1 159.1168 1.12
161.1329 C12H17+ 1 161.1325 2.56
167.1432 C11H19O+ 1 167.143 0.97
175.1484 C13H19+ 1 175.1481 1.69
177.1275 C12H17O+ 1 177.1274 0.54
195.138 C12H19O2+ 1 195.138 0.23
213.1486 C12H21O3+ 1 213.1485 0.47
231.1593 C12H23O4+ 1 231.1591 0.74
239.1642 C14H23O3+ 1 239.1642 -0.07
257.1745 C14H25O4+ 1 257.1747 -1.04
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
67.0543 4688.4 11
69.07 3584.1 8
73.1015 1627 4
77.0387 2819.7 6
79.0543 14624.6 36
81.0699 24730.9 61
83.0491 1883.9 4
83.0856 19098.8 47
85.0649 2132.6 5
91.0543 16592.4 41
93.07 48441.3 119
95.0856 18987.3 46
97.0649 14998.9 37
97.1012 4992.9 12
107.0856 48639.5 120
109.1012 18460.9 45
111.0805 27669.6 68
115.0754 2573.4 6
117.07 15153.4 37
119.0856 2050.3 5
121.1013 48808.8 120
123.1169 6414.3 15
125.0963 11142.6 27
129.091 2643.6 6
131.0856 10114.8 25
133.1013 7930 19
135.117 22422.3 55
147.1169 1676.2 4
149.1327 403961.6 999
159.117 80849.7 199
161.1329 2116.3 5
167.1432 158662.7 392
175.1484 5945.3 14
177.1275 44834.7 110
195.138 31267.2 77
213.1486 80060.4 197
231.1593 4034.1 9
239.1642 39276.1 97
257.1745 3795.3 9
//
