ACCESSION: MSBNK-Eawag-EQ01115607
RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-e10617084b6dba82cf8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.23
  57.0335 C3H5O+ 1 57.0335 0.46
  57.0701 C4H9+ 1 57.0699 3.79
  59.0491 C3H7O+ 1 59.0491 0.14
  75.0441 C3H7O2+ 1 75.0441 1.09
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0542 525555.4 462
  57.0335 1134257.2 999
  57.0701 121340.2 106
  59.0491 266915.1 235
  75.0441 72569.4 63
//