ACCESSION: MSBNK-Eawag-EQ01109403
RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11094
CH$NAME: Ethylene glycol diglycidyl ether
CH$NAME: 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14O4
CH$EXACT_MASS: 174.0892089
CH$SMILES: C(COCC1CO1)OCC1CO1
CH$IUPAC: InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2
CH$LINK: CAS 2224-15-9
CH$LINK: PUBCHEM CID:16683
CH$LINK: INCHIKEY AOBIOSPNXBMOAT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15820
AC$INSTRUMENT: Q Exactive Plus
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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195
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 2.678 min
MS$FOCUSED_ION: BASE_PEAK 192.1231
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17081594.97
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4i-9100000000-3d6631f5db68ab75badd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.61
  55.0542 C4H7+ 1 55.0542 -0.09
  57.0335 C3H5O+ 1 57.0335 0.38
  59.0492 C3H7O+ 1 59.0491 0.41
  71.0491 C4H7O+ 1 71.0491 -0.08
  73.0284 C3H5O2+ 1 73.0284 -0.15
  73.0647 C4H9O+ 1 73.0648 -0.99
  75.0441 C3H7O2+ 1 75.0441 0.08
  83.0491 C5H7O+ 1 83.0491 -0.28
  87.0441 C4H7O2+ 1 87.0441 0.49
  99.0441 C5H7O2+ 1 99.0441 0.18
  101.0598 C5H9O2+ 1 101.0597 0.73
  175.0967 C8H15O4+ 1 175.0965 1.29
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0179 19196.4 19
  55.0542 38713.5 39
  57.0335 967039 999
  59.0492 231400.9 239
  71.0491 68583.7 70
  73.0284 68183.2 70
  73.0647 27673.5 28
  75.0441 102689.5 106
  83.0491 38195.3 39
  87.0441 59484.1 61
  99.0441 160729 166
  101.0598 156568.5 161
  175.0967 60501.7 62
//
