ACCESSION: MSBNK-Eawag-EQ01115603
RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-677717a7d2498137e2c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.15
  55.0543 C4H7+ 1 55.0542 0.44
  57.0335 C3H5O+ 1 57.0335 -0.61
  57.0698 C4H9+ 1 57.0699 -0.83
  59.0491 C3H7O+ 1 59.0491 -0.89
  67.0543 C5H7+ 1 67.0542 0.66
  69.0698 C5H9+ 1 69.0699 -0.72
  71.049 C4H7O+ 1 71.0491 -2.54
  71.0855 C5H11+ 1 71.0855 -0.62
  73.0283 C3H5O2+ 1 73.0284 -1.35
  75.044 C3H7O2+ 1 75.0441 -0.54
  83.0492 C5H7O+ 1 83.0491 1.24
  85.0647 C5H9O+ 1 85.0648 -0.87
  87.044 C4H7O2+ 1 87.0441 -0.42
  87.0804 C5H11O+ 1 87.0804 -0.61
  89.0597 C4H9O2+ 1 89.0597 0.42
  93.0546 C3H9O3+ 1 93.0546 -0.07
  101.0598 C5H9O2+ 1 101.0597 0.82
  103.0388 C4H7O3+ 1 103.039 -1.85
  129.0547 C6H9O3+ 1 129.0546 0.54
  145.086 C7H13O3+ 1 145.0859 0.45
  161.1173 C8H17O3+ 1 161.1172 0.25
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0179 177035.9 45
  55.0543 251974.7 64
  57.0335 3923549 999
  57.0698 522192.5 132
  59.0491 1743100.2 443
  67.0543 117908.5 30
  69.0698 2374035.2 604
  71.049 287537.2 73
  71.0855 696008.2 177
  73.0283 663627.7 168
  75.044 1988797.8 506
  83.0492 192671 49
  85.0647 546196.8 139
  87.044 1123697 286
  87.0804 461999.8 117
  89.0597 317780.5 80
  93.0546 472665.6 120
  101.0598 204825.2 52
  103.0388 106754.5 27
  129.0547 216535.9 55
  145.086 122713.8 31
  161.1173 415301.3 105
//