ACCESSION: MSBNK-Eawag-EQ316406
RECORD_TITLE: Tetraglyme; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3164

CH$NAME: Tetraglyme
CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₂O₅
CH$EXACT_MASS: 222.14672
CH$SMILES: COCCOCCOCCOCCOC
CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3
CH$LINK: CAS 143-24-8
CH$LINK: CHEBI 46785
CH$LINK: PUBCHEM CID:8925
CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13835433
CH$LINK: COMPTOX DTXSID7044396

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 223.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 223.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-9000000000-c30c1f1921dd372a65c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.43
  59.0491 C3H7O+ 1 59.0491 -0.02
  103.0753 C5H11O2+ 1 103.0754 -0.25
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  53.0023 99379.9 1
  59.0491 98850264 999
  103.0753 1210500 12
//