ACCESSION: MSBNK-KWR-KW109403
RECORD_TITLE: 2-(2-(2-ethoxyethoxy)ethoxy)ethanol; LC-ESI-ITFT; MS2; CE: 35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$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$SPLASH: splash10-0159-2900000000-5f0f8eab66e7c84569f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0646 C4H9O+ 1 73.0648 -2.23
  80.0707 C2H10NO2+ 1 80.0706 1.49
  86.1094 C6H14+ 1 86.109 4.16
  89.0596 C4H9O2+ 1 89.0597 -1.61
  91.0752 C4H11O2+ 1 91.0754 -1.76
  117.0908 C6H13O2+ 1 117.091 -2.11
  123.0439 C7H7O2+ 1 123.0441 -1.39
  133.0856 C6H13O3+ 1 133.0859 -2.05
  135.1012 C6H15O3+ 1 135.1016 -2.43
  151.0962 C6H15O4+ 1 151.0965 -1.95
  161.117 C8H17O3+ 1 161.1172 -1.63
  179.1274 C8H19O4+ 1 179.1278 -2.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  73.0646 261926.8 118
  80.0707 3525.4 1
  86.1094 4409 1
  89.0596 677286.1 306
  91.0752 7265.6 3
  117.0908 2208328.2 999
  123.0439 3993.9 1
  133.0856 1246983.4 564
  135.1012 33658.1 15
  151.0962 25201.4 11
  161.117 27615.9 12
  179.1274 10298.2 4
//