ACCESSION: MSBNK-LCSB-LU043906
RECORD_TITLE: 2,2`-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol); LC-ESI-QFT; MS2; CE: 90; 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 7019
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7016
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4471848
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$SPLASH: splash10-05rr-9000000000-63b8a83c370b5518b951
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.05
  53.0386 C4H5+ 1 53.0386 0.68
  55.0543 C4H7+ 1 55.0542 0.53
  57.0335 C3H5O+ 1 57.0335 0.69
  57.0699 C4H9+ 1 57.0699 1.08
  61.0284 C2H5O2+ 1 61.0284 -0.43
  65.0385 C5H5+ 1 65.0386 -0.77
  66.0463 C5H6+ 1 66.0464 -1.29
  67.0541 C5H7+ 1 67.0542 -1.56
  69.0699 C5H9+ 1 69.0699 -0.06
  71.0491 C4H7O+ 1 71.0491 0.1
  79.0542 C6H7+ 1 79.0542 0.21
  81.0699 C6H9+ 1 81.0699 0.41
  85.0649 C5H9O+ 1 85.0648 1.68
  95.0492 C6H7O+ 1 95.0491 0.98
  99.0804 C6H11O+ 1 99.0804 -0.24
  152.062 C12H8+ 1 152.0621 -0.44
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0022 15588.4 125
  53.0386 26111.2 209
  55.0543 60920.2 488
  57.0335 45218.1 362
  57.0699 2619.4 21
  61.0284 3675.6 29
  65.0385 6620.4 53
  66.0463 4568.7 36
  67.0541 3289.2 26
  69.0699 75118.8 602
  71.0491 4087.2 32
  79.0542 124522.3 999
  81.0699 110854.9 889
  85.0649 2260 18
  95.0492 8306.1 66
  99.0804 6179.2 49
  152.062 2624.2 21
//