ACCESSION: MSBNK-KWR-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
//