ACCESSION: MSBNK-Athens_Univ-AU248001
RECORD_TITLE: Tetraglyme; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2480

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$EXACT_MASS: 222.1467238
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.616 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 240.1806
MS$FOCUSED_ION: PRECURSOR_M/Z 223.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0092-0930000000-72fedceaf9de3f4c41c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0995 C7H15O3+ 1 147.1016 -14.03
  177.0537 C10H9O3+ 1 177.0546 -5.02
  223.1537 C10H23O5+ 1 223.154 -1.18
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  147.0995 812 999
  177.0537 480 590
  223.1537 436 536
//