ACCESSION: MSBNK-BAFG-CSL23111027001
RECORD_TITLE: Pentaethyleneglycol dimethyl ether-candidate; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Pentaethyleneglycol dimethyl ether-candidate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₂H₂₆O₆
CH$EXACT_MASS: 266.1729
CH$SMILES: COCCOCCOCCOCCOCCOC
CH$IUPAC: InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3
CH$LINK: CAS 1191-87-3
CH$LINK: INCHIKEY DMDPGPKXQDIQQG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.36 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 284.2057
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-9510000000-504d021702c570e2008e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  45.0328 0.3834 24
  58.8684 0.2574 16
  59.0471 15.5441 999
  81.0642 0.2389 15
  89.0563 0.3922 25
  94.0687 0.1525 9
  99.041 0.3032 19
  103.0716 7.5768 486
  123.1149 0.2181 14
  136.0387 0.2096 13
  147.0974 0.613 39
  159.0748 0.1824 11
  169.091 0.2045 13
  178.0717 0.2061 13
  178.8976 0.2648 17
  180.0238 0.1808 11
  184.0868 0.2133 13
  194.0603 0.2503 16
  202.0736 0.1597 10
  206.1028 0.1612 10
  206.9026 0.2181 14
  212.0887 0.1881 12
  214.9179 0.1646 10
  220.077 0.4832 31
  224.0833 0.2017 12
  224.907 0.3474 22
  234.0096 0.1718 11
  238.0385 0.1733 11
  242.9274 0.221 14
  266.101 0.2153 13
  284.1388 0.381 24
  284.1782 0.3313 21
  284.29 0.1799 11
//