ACCESSION: MSBNK-KWR-KW109404
RECORD_TITLE: 2-(2-(2-ethoxyethoxy)ethoxy)ethanol; 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 1094

CH$NAME: 2-(2-(2-ethoxyethoxy)ethoxy)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₈O₄
CH$EXACT_MASS: 178.1205
CH$SMILES: COCCOCCOCCOC
CH$IUPAC: InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3
CH$LINK: CAS 112-49-2
CH$LINK: PUBCHEM CID:8189
CH$LINK: INCHIKEY YFNKIDBQEZZDLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13835222
CH$LINK: COMPTOX DTXSID8026224

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 5.464 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.1275
MS$FOCUSED_ION: PRECURSOR_M/Z 179.1278
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$SPLASH: splash10-0159-2900000000-f7408d1cf425cdfbad7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0646 C4H9O+ 1 73.0648 -2.54
  89.0595 C4H9O2+ 1 89.0597 -1.95
  91.0752 C4H11O2+ 1 91.0754 -1.18
  111.0683 C6H9NO+ 1 111.0679 4.17
  117.0907 C6H13O2+ 1 117.091 -2.37
  133.0856 C6H13O3+ 1 133.0859 -2.28
  135.1012 C6H15O3+ 1 135.1016 -2.66
  151.0962 C6H15O4+ 1 151.0965 -1.95
  156.0524 C6H8N2O3+ 1 156.0529 -3.78
  161.1168 C8H17O3+ 1 161.1172 -2.39
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  73.0646 208867.8 111
  89.0595 639509.8 342
  91.0752 5965.4 3
  111.0683 2542.3 1
  117.0907 1867235.6 999
  133.0856 1028202.4 550
  135.1012 26236.3 14
  151.0962 29221.3 15
  156.0524 3010.3 1
  161.1168 17391.6 9
//