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MassBank Record: KW108702

1,4-dioxacyclohexadecane-5,16-dione; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW108702
RECORD_TITLE: 1,4-dioxacyclohexadecane-5,16-dione; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0002-1910000000-601ca4622b71ec20f7c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.27
  77.0389 C6H5+ 1 77.0386 3.63
  78.0791 C2H10N2O+ 1 78.0788 4.42
  79.0544 C6H7+ 1 79.0542 1.68
  81.07 C6H9+ 1 81.0699 1.05
  83.0492 C5H7O+ 1 83.0491 0.18
  83.0856 C6H11+ 1 83.0855 0.81
  91.0543 C7H7+ 1 91.0542 0.54
  93.07 C7H9+ 1 93.0699 0.83
  95.0856 C7H11+ 1 95.0855 0.95
  97.0648 C6H9O+ 1 97.0648 -0.42
  97.1011 C7H13+ 1 97.1012 -0.51
  107.0855 C8H11+ 1 107.0855 0.2
  109.1012 C8H13+ 1 109.1012 0.6
  111.0805 C7H11O+ 1 111.0804 0.1
  115.0758 C6H11O2+ 1 115.0754 3.77
  117.0702 C9H9+ 1 117.0699 3.14
  121.1012 C9H13+ 1 121.1012 0.6
  123.1166 C9H15+ 1 123.1168 -1.72
  125.0959 C8H13O+ 1 125.0961 -1.15
  131.0856 C10H11+ 1 131.0855 0.81
  133.1014 C10H13+ 1 133.1012 1.41
  135.117 C10H15+ 1 135.1168 0.97
  149.1327 C11H17+ 1 149.1325 1.74
  159.117 C12H15+ 1 159.1168 1.21
  167.1432 C11H19O+ 1 167.143 0.97
  177.1275 C12H17O+ 1 177.1274 0.63
  185.1539 C11H21O2+ 1 185.1536 1.42
  195.1382 C12H19O2+ 1 195.138 1.32
  213.1486 C12H21O3+ 1 213.1485 0.25
  231.1597 C12H23O4+ 1 231.1591 2.72
  239.1643 C14H23O3+ 1 239.1642 0.44
  257.175 C14H25O4+ 1 257.1747 1.1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.0542 5962 14
  77.0389 3535.2 8
  78.0791 2330.3 5
  79.0544 18847.7 44
  81.07 28883.8 68
  83.0492 3890.5 9
  83.0856 21753.9 51
  91.0543 19621.8 46
  93.07 65202.7 155
  95.0856 20767.9 49
  97.0648 18453.8 43
  97.1011 4398.5 10
  107.0855 52667.7 125
  109.1012 17169.2 40
  111.0805 28054.9 66
  115.0758 3637.8 8
  117.0702 14235.9 33
  121.1012 47352.2 112
  123.1166 6666.1 15
  125.0959 8219.8 19
  131.0856 10258.1 24
  133.1014 13081.4 31
  135.117 26661.3 63
  149.1327 419936.2 999
  159.117 96482.1 229
  167.1432 175897.9 418
  177.1275 48849.2 116
  185.1539 3120.3 7
  195.1382 32121.4 76
  213.1486 77360.3 184
  231.1597 4522.3 10
  239.1643 43735.1 104
  257.175 17397.5 41
//

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