ACCESSION: MSBNK-Eawag-EQ01109401
RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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: splash10-0a6r-9500000000-b85efa9c8b9394ff71c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.78
  57.0335 C3H5O+ 1 57.0335 0.38
  59.0492 C3H7O+ 1 59.0491 0.35
  71.0491 C4H7O+ 1 71.0491 0.03
  73.0284 C3H5O2+ 1 73.0284 0.48
  73.0648 C4H9O+ 1 73.0648 -0.16
  75.0441 C3H7O2+ 1 75.0441 0.49
  83.049 C5H7O+ 1 83.0491 -1.29
  87.0441 C4H7O2+ 1 87.0441 0.32
  89.0596 C4H9O2+ 1 89.0597 -1.08
  99.0441 C5H7O2+ 1 99.0441 0.33
  101.0598 C5H9O2+ 1 101.0597 0.5
  103.0756 C5H11O2+ 1 103.0754 1.93
  113.0598 C6H9O2+ 1 113.0597 0.67
  119.0702 C5H11O3+ 1 119.0703 -0.44
  131.0703 C6H11O3+ 1 131.0703 0.38
  175.0966 C8H15O4+ 1 175.0965 0.51
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0542 34259.9 36
  57.0335 945604.2 999
  59.0492 294493.2 311
  71.0491 62077.8 65
  73.0284 44604.7 47
  73.0648 41422.6 43
  75.0441 98019.9 103
  83.049 47193.1 49
  87.0441 69887.5 73
  89.0596 51079.7 53
  99.0441 272537.1 287
  101.0598 557515.1 588
  103.0756 15529.9 16
  113.0598 21581.8 22
  119.0702 65033.8 68
  131.0703 15425.6 16
  175.0966 606671.6 640
//
