ACCESSION: MSBNK-Eawag-EQ01115601
RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [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 11156

CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether
CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₀O₄
CH$EXACT_MASS: 216.1361591
CH$SMILES: CC(C)(COCC1CO1)COCC2CO2
CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3
CH$LINK: CAS 54847-49-3
CH$LINK: PUBCHEM CID:28594
CH$LINK: INCHIKEY KUAUJXBLDYVELT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26599

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242
AC$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 5.479 min

MS$FOCUSED_ION: BASE_PEAK 234.1696
MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014i-4390000000-661821f8eae78d1a85a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.46
  57.0698 C4H9+ 1 57.0699 -0.63
  59.0491 C3H7O+ 1 59.0491 0.14
  69.0699 C5H9+ 1 69.0699 -0.17
  71.0856 C5H11+ 1 71.0855 1.42
  73.0283 C3H5O2+ 1 73.0284 -1.03
  73.0648 C4H9O+ 1 73.0648 -0.1
  75.044 C3H7O2+ 1 75.0441 -0.13
  87.044 C4H7O2+ 1 87.0441 -0.6
  87.0805 C5H11O+ 1 87.0804 0.62
  93.0546 C3H9O3+ 1 93.0546 -0.07
  101.0599 C5H9O2+ 1 101.0597 1.8
  115.0753 C6H11O2+ 1 115.0754 -0.51
  129.0546 C6H9O3+ 1 129.0546 -0.29
  131.0702 C6H11O3+ 1 131.0703 -0.29
  141.0912 C8H13O2+ 1 141.091 1.36
  143.1065 C8H15O2+ 1 143.1067 -0.89
  149.0807 C6H13O4+ 1 149.0808 -1.02
  159.1016 C8H15O3+ 1 159.1016 0.03
  161.1171 C8H17O3+ 1 161.1172 -0.6
  199.1323 C11H19O3+ 1 199.1329 -2.94
  217.1434 C11H21O4+ 1 217.1434 -0.35
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0335 936708.8 56
  57.0698 182084.1 11
  59.0491 379723.3 23
  69.0699 1431954.8 86
  71.0856 474517.6 28
  73.0283 287833.9 17
  73.0648 177442.2 10
  75.044 1561369.9 94
  87.044 422444.8 25
  87.0805 393488.2 23
  93.0546 1540282.9 93
  101.0599 268334 16
  115.0753 705456.8 42
  129.0546 542009.1 32
  131.0702 1048772.8 63
  141.0912 216082.5 13
  143.1065 533048.6 32
  149.0807 400808.5 24
  159.1016 172664 10
  161.1171 3049542 184
  199.1323 240715.6 14
  217.1434 16470915 999
//