MassBank Record: KW108701



 1,4-dioxacyclohexadecane-5,16-dione; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW108701
RECORD_TITLE: 1,4-dioxacyclohexadecane-5,16-dione; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 26.137 min AC$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: splash10-0002-0900000000-6fa11863ae6ebeb8f583 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.1272 C4H17O+ 1 81.1274 -2.58 111.004 H3N2O5+ 1 111.0036 3.57 121.065 C8H9O+ 1 121.0648 2.12 125.0345 C5H5N2O2+ 1 125.0346 -0.06 127.1331 C5H19O3+ 1 127.1329 1.82 140.0917 C4H14NO4+ 1 140.0917 -0.53 143.0492 C10H7O+ 1 143.0491 0.16 149.0597 C9H9O2+ 1 149.0597 0.01 177.1147 C11H15NO+ 1 177.1148 -0.48 179.1429 C12H19O+ 1 179.143 -0.54 185.0913 C8H13N2O3+ 1 185.0921 -4.27 203.1887 C11H25NO2+ 1 203.188 3.57 239.1598 C9H23N2O5+ 1 239.1601 -1.5 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 81.1272 5961.7 109 111.004 4558.2 84 121.065 8883.1 163 125.0345 2428.9 44 127.1331 274.2 5 140.0917 442.7 8 143.0492 461 8 149.0597 54179.6 999 177.1147 5301.1 97 179.1429 68.6 1 185.0913 300.4 5 203.1887 82.9 1 239.1598 5161.7 95 //

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