ACCESSION: MSBNK-KWR-KW108704
RECORD_TITLE: 1,4-dioxacyclohexadecane-5,16-dione; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 26.137 min
AC$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: splash10-0002-1910000000-31418bb891475de8e39d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.5
77.0386 C6H5+ 1 77.0386 0.66
79.0543 C6H7+ 1 79.0542 0.91
81.0699 C6H9+ 1 81.0699 0.76
83.0856 C6H11+ 1 83.0855 0.72
91.0543 C7H7+ 1 91.0542 0.96
93.0699 C7H9+ 1 93.0699 0.58
95.0856 C7H11+ 1 95.0855 0.71
97.0648 C6H9O+ 1 97.0648 0.45
97.1012 C7H13+ 1 97.1012 -0.27
105.0699 C8H9+ 1 105.0699 -0.14
107.0856 C8H11+ 1 107.0855 0.34
109.1012 C8H13+ 1 109.1012 0.25
111.0805 C7H11O+ 1 111.0804 0.3
115.0753 C6H11O2+ 1 115.0754 -0.27
117.07 C9H9+ 1 117.0699 0.72
121.1012 C9H13+ 1 121.1012 0.48
123.117 C9H15+ 1 123.1168 1.69
125.0962 C8H13O+ 1 125.0961 1.1
131.0857 C10H11+ 1 131.0855 1.27
133.1014 C10H13+ 1 133.1012 1.41
135.1169 C10H15+ 1 135.1168 0.86
147.1168 C11H15+ 1 147.1168 -0.04
149.1326 C11H17+ 1 149.1325 0.92
151.1119 C10H15O+ 1 151.1117 1
159.1169 C12H15+ 1 159.1168 0.54
167.1431 C11H19O+ 1 167.143 0.6
175.1483 C13H19+ 1 175.1481 1.08
177.1275 C12H17O+ 1 177.1274 0.45
185.1538 C11H21O2+ 1 185.1536 1.26
193.1587 C13H21O+ 1 193.1587 0.08
195.138 C12H19O2+ 1 195.138 0.23
200.1773 C12H24O2+ 1 200.1771 0.9
213.1485 C12H21O3+ 1 213.1485 -0.11
239.1641 C14H23O3+ 1 239.1642 -0.33
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.0543 3194.9 8
77.0386 5396.3 14
79.0543 11452.2 30
81.0699 23497.6 61
83.0856 17765.9 46
91.0543 14923.5 39
93.0699 50867.4 133
95.0856 21124.2 55
97.0648 12390 32
97.1012 4263.6 11
105.0699 4044.2 10
107.0856 51003.1 133
109.1012 16541.7 43
111.0805 21274.1 55
115.0753 3107.2 8
117.07 9738.5 25
121.1012 47844.5 125
123.117 6184.1 16
125.0962 6479.1 16
131.0857 8950.2 23
133.1014 9636.3 25
135.1169 27798.5 72
147.1168 2868.2 7
149.1326 381133.1 999
151.1119 3205.2 8
159.1169 91248.7 239
167.1431 153441.8 402
175.1483 4510.9 11
177.1275 42695.2 111
185.1538 2595.4 6
193.1587 2156.6 5
195.138 29431.8 77
200.1773 1882.9 4
213.1485 82014.3 214
239.1641 37047.9 97
//
