ACCESSION: MSBNK-Eawag-EQ01109402
RECORD_TITLE: Ethylene glycol diglycidyl ether; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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-9500000000-e8524790e78d8e9e48b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.44
  55.0542 C4H7+ 1 55.0542 -0.23
  57.0335 C3H5O+ 1 57.0335 0.18
  59.0492 C3H7O+ 1 59.0491 0.22
  71.0492 C4H7O+ 1 71.0491 0.67
  73.0284 C3H5O2+ 1 73.0284 -0.36
  73.0647 C4H9O+ 1 73.0648 -1.3
  75.044 C3H7O2+ 1 75.0441 -0.63
  83.049 C5H7O+ 1 83.0491 -1.29
  87.044 C4H7O2+ 1 87.0441 -0.91
  89.0596 C4H9O2+ 1 89.0597 -0.66
  99.0441 C5H7O2+ 1 99.0441 0.26
  101.0597 C5H9O2+ 1 101.0597 0.35
  103.0753 C5H11O2+ 1 103.0754 -0.3
  113.0597 C6H9O2+ 1 113.0597 0.2
  119.0702 C5H11O3+ 1 119.0703 -0.95
  175.0965 C8H15O4+ 1 175.0965 0.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0179 11441.1 12
  55.0542 23641.8 26
  57.0335 907283.2 999
  59.0492 287773 316
  71.0492 55412.9 61
  73.0284 53143.2 58
  73.0647 41746 45
  75.044 80599.8 88
  83.049 47846.3 52
  87.044 69761.9 76
  89.0596 44223.6 48
  99.0441 222272.5 244
  101.0597 494025.2 543
  103.0753 9805.5 10
  113.0597 22188.1 24
  119.0702 59676.3 65
  175.0965 477622.1 525
//
