MassBank Record: LU043902

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2,2`-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol); LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU043902
RECORD_TITLE: 2,2`-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol); LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 439
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7066
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7063

CH$NAME: 2,2'-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol)
CH$NAME: Ditrimethylolpropane
CH$NAME: 2-[2,2-bis(hydroxymethyl)butoxymethyl]-2-ethylpropane-1,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H26O5
CH$EXACT_MASS: 250.1780
CH$SMILES: CCC(CO)(CO)COCC(CC)(CO)CO
CH$IUPAC: InChI=1S/C12H26O5/c1-3-11(5-13,6-14)9-17-10-12(4-2,7-15)8-16/h13-16H,3-10H2,1-2H3
CH$LINK: CAS 23235-61-2
CH$LINK: PUBCHEM CID:90038
CH$LINK: INCHIKEY WMYINDVYGQKYMI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 81280

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.467 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4482335.875
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 2.99.2

PK$SPLASH: splash10-00lb-9500000000-c489083f199515915a85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.29
  57.0335 C3H5O+ 1 57.0335 0.55
  57.0698 C4H9+ 1 57.0699 -0.73
  59.0492 C3H7O+ 1 59.0491 1.1
  69.0699 C5H9+ 1 69.0699 -0.28
  71.0491 C4H7O+ 1 71.0491 -0.65
  71.0855 C5H11+ 1 71.0855 -0.12
  79.0542 C6H7+ 1 79.0542 0.21
  81.0699 C6H9+ 1 81.0699 0.22
  83.0855 C6H11+ 1 83.0855 0.06
  85.0648 C5H9O+ 1 85.0648 0.51
  87.0805 C5H11O+ 1 87.0804 0.64
  97.0647 C6H9O+ 1 97.0648 -0.94
  99.0805 C6H11O+ 1 99.0804 0.3
  101.0961 C6H13O+ 1 101.0961 0.21
  115.0755 C6H11O2+ 1 115.0754 0.87
  117.091 C6H13O2+ 1 117.091 0.27
  119.1067 C6H15O2+ 1 119.1067 0.53
  129.0911 C7H13O2+ 1 129.091 0.94
  131.1068 C7H15O2+ 1 131.1067 0.74
  135.1016 C6H15O3+ 1 135.1016 0.08
  147.1015 C7H15O3+ 1 147.1016 -0.45
  167.1429 C11H19O+ 1 167.143 -0.63
  173.1539 C10H21O2+ 1 173.1536 1.48
  185.1536 C11H21O2+ 1 185.1536 0.11
  203.1643 C11H23O3+ 1 203.1642 0.47
  233.1747 C12H25O4+ 1 233.1747 0.01
  251.1854 C12H27O5+ 1 251.1853 0.3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.0543 9705.9 22
  57.0335 41813.1 95
  57.0698 2720 6
  59.0492 5319.1 12
  69.0699 111735.5 254
  71.0491 5600.5 12
  71.0855 37166.7 84
  79.0542 8067.4 18
  81.0699 251719.4 573
  83.0855 28108.2 64
  85.0648 67142.2 152
  87.0805 6282.1 14
  97.0647 3709.1 8
  99.0805 438497.5 999
  101.0961 23800.6 54
  115.0755 8911.6 20
  117.091 321819.5 733
  119.1067 6257.7 14
  129.0911 7409.8 16
  131.1068 18819.2 42
  135.1016 205322 467
  147.1015 13892.7 31
  167.1429 3552.7 8
  173.1539 2879.2 6
  185.1536 7710.7 17
  203.1643 5159.8 11
  233.1747 34331.5 78
  251.1854 68744 156
//