MassBank Record: KW108704



 1,4-dioxacyclohexadecane-5,16-dione; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)