ACCESSION: MSBNK-KWR-KW108903
RECORD_TITLE: 1,2-bis(2-methoxyethoxy)ethane; 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 1089

CH$NAME: 1,2-bis(2-methoxyethoxy)ethane
CH$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 5.883 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.1274
MS$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$SPLASH: splash10-0udi-2900000000-a6d1a11236f2be3643e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.04
  89.0595 C4H9O2+ 1 89.0597 -2.29
  103.0751 C5H11O2+ 1 103.0754 -2.23
  133.0856 C6H13O3+ 1 133.0859 -2.63
  147.1012 C7H15O3+ 1 147.1016 -2.23
  179.1274 C8H19O4+ 1 179.1278 -2.01
  188.0422 C6H8N2O5+ 1 188.0428 -3.1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0491 541976.4 248
  89.0595 82212.1 37
  103.0751 2175259.2 999
  133.0856 227628.7 104
  147.1012 286879.1 131
  179.1274 45646.5 20
  188.0422 2784.3 1
//