ACCESSION: MSBNK-Eawag-EQ01115604
RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-292e6836ebe34cf41f26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.88
  55.0542 C4H7+ 1 55.0542 -0.39
  57.0335 C3H5O+ 1 57.0335 -0.68
  57.0698 C4H9+ 1 57.0699 -1.43
  59.0491 C3H7O+ 1 59.0491 -0.57
  67.0544 C5H7+ 1 67.0542 3.05
  69.0698 C5H9+ 1 69.0699 -0.61
  71.049 C4H7O+ 1 71.0491 -2.33
  71.0855 C5H11+ 1 71.0855 -0.73
  73.0284 C3H5O2+ 1 73.0284 0.33
  73.0648 C4H9O+ 1 73.0648 -0.1
  75.044 C3H7O2+ 1 75.0441 -0.44
  83.0492 C5H7O+ 1 83.0491 0.69
  85.0648 C5H9O+ 1 85.0648 -0.15
  87.0441 C4H7O2+ 1 87.0441 0.1
  87.0801 C5H11O+ 1 87.0804 -4.29
  89.0598 C4H9O2+ 1 89.0597 0.59
  93.0547 C3H9O3+ 1 93.0546 0.58
  103.0393 C4H7O3+ 1 103.039 3.04
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0179 261805.9 53
  55.0542 419374 85
  57.0335 4903654 999
  57.0698 624318.1 127
  59.0491 1904403.9 387
  67.0544 117766.2 23
  69.0698 1850572.2 377
  71.049 286862.6 58
  71.0855 505094.9 102
  73.0284 495291.4 100
  73.0648 259876 52
  75.044 1244567.2 253
  83.0492 195953.7 39
  85.0648 575537.1 117
  87.0441 975270.1 198
  87.0801 217805.5 44
  89.0598 145548.5 29
  93.0547 101647.1 20
  103.0393 56035.5 11
//