ACCESSION: MSBNK-KWR-KW109402
RECORD_TITLE: 2-(2-(2-ethoxyethoxy)ethoxy)ethanol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$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 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$SPLASH: splash10-0159-2900000000-f92194e62dbedef3920b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0646 C4H9O+ 1 73.0648 -3.06
  89.0595 C4H9O2+ 1 89.0597 -2.38
  91.0753 C4H11O2+ 1 91.0754 -0.34
  117.0907 C6H13O2+ 1 117.091 -2.63
  133.0855 C6H13O3+ 1 133.0859 -2.97
  135.1009 C6H15O3+ 1 135.1016 -4.92
  151.0959 C6H15O4+ 1 151.0965 -3.86
  161.1166 C8H17O3+ 1 161.1172 -4
  179.1275 C8H19O4+ 1 179.1278 -1.84
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  73.0646 213119.2 106
  89.0595 638794.7 319
  91.0753 9933.3 4
  117.0907 1999060.4 999
  133.0855 1109221.4 554
  135.1009 35023.2 17
  151.0959 27257.7 13
  161.1166 21640.6 10
  179.1275 113681.2 56
//