ACCESSION: MSBNK-LCSB-LU043903
RECORD_TITLE: 2,2`-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol); LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 7076
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7074
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 5553058.8125
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$SPLASH: splash10-00ls-9100000000-7859a5b23dcd158702de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.41
  55.0543 C4H7+ 1 55.0542 0.74
  57.0335 C3H5O+ 1 57.0335 0.55
  59.0491 C3H7O+ 1 59.0491 -0.9
  61.0284 C2H5O2+ 1 61.0284 0.64
  69.0699 C5H9+ 1 69.0699 0.05
  71.0491 C4H7O+ 1 71.0491 -0.33
  71.0855 C5H11+ 1 71.0855 0.2
  79.0542 C6H7+ 1 79.0542 0.21
  81.0699 C6H9+ 1 81.0699 0.5
  83.0855 C6H11+ 1 83.0855 0.15
  85.0649 C5H9O+ 1 85.0648 0.69
  87.0805 C5H11O+ 1 87.0804 1
  95.0492 C6H7O+ 1 95.0491 0.9
  97.065 C6H9O+ 1 97.0648 2.59
  99.0805 C6H11O+ 1 99.0804 0.68
  101.0962 C6H13O+ 1 101.0961 1.49
  115.0752 C6H11O2+ 1 115.0754 -1.38
  117.0911 C6H13O2+ 1 117.091 0.47
  129.0909 C7H13O2+ 1 129.091 -0.48
  131.1067 C7H15O2+ 1 131.1067 0.62
  135.1016 C6H15O3+ 1 135.1016 0.19
  147.1017 C7H15O3+ 1 147.1016 0.79
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0023 3928.1 9
  55.0543 36354.2 91
  57.0335 87913.6 220
  59.0491 4235 10
  61.0284 3279 8
  69.0699 200340.4 501
  71.0491 15941.6 39
  71.0855 38030.4 95
  79.0542 35548.6 89
  81.0699 398900.7 999
  83.0855 16138.7 40
  85.0649 41750.6 104
  87.0805 6399.6 16
  95.0492 2206 5
  97.065 3079.6 7
  99.0805 257219.5 644
  101.0962 5357.9 13
  115.0752 2041.1 5
  117.0911 90756.3 227
  129.0909 3309.1 8
  131.1067 2250.3 5
  135.1016 26801.8 67
  147.1017 3559.3 8
//