ACCESSION: MSBNK-Eawag-EQ01109404
RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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-dbc3d161f3b803a28f83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -1.89
  55.0543 C4H7+ 1 55.0542 0.74
  57.0335 C3H5O+ 1 57.0335 0.52
  59.0492 C3H7O+ 1 59.0491 0.48
  71.049 C4H7O+ 1 71.0491 -1.48
  73.0284 C3H5O2+ 1 73.0284 0.06
  75.0441 C3H7O2+ 1 75.0441 0.69
  83.0491 C5H7O+ 1 83.0491 -0.92
  87.0443 C4H7O2+ 1 87.0441 2.42
  99.0442 C5H7O2+ 1 99.0441 1.11
  101.0597 C5H9O2+ 1 101.0597 -0.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0177 15986 23
  55.0543 27693.3 40
  57.0335 685675.7 999
  59.0492 112040 163
  71.049 46102.4 67
  73.0284 68575.8 99
  75.0441 68159.1 99
  83.0491 22290.1 32
  87.0443 30262.5 44
  99.0442 72191.9 105
  101.0597 44049.7 64
//
