ACCESSION: MSBNK-Eawag-EQ01109405
RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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-9000000000-ed49f3c71f21710f672e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.75
  57.0335 C3H5O+ 1 57.0335 0.45
  59.0491 C3H7O+ 1 59.0491 -0.17
  71.0491 C4H7O+ 1 71.0491 -0.73
  73.0284 C3H5O2+ 1 73.0284 0.48
  75.0441 C3H7O2+ 1 75.0441 0.29
  83.0492 C5H7O+ 1 83.0491 0.18
  99.0442 C5H7O2+ 1 99.0441 1.26
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.0179 20461.8 44
  57.0335 458033.1 999
  59.0491 58468 127
  71.0491 30342.3 66
  73.0284 42647.7 93
  75.0441 44055.5 96
  83.0492 14407.8 31
  99.0442 25469.1 55
//
