ACCESSION: MSBNK-LCSB-LU043905
RECORD_TITLE: 2,2`-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol); LC-ESI-QFT; MS2; CE: 75; 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 7038
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7036
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4814869.6875
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: splash10-05q9-9000000000-43147b6f4602e8110a18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.84
53.0387 C4H5+ 1 53.0386 1.61
55.0543 C4H7+ 1 55.0542 1.15
57.0336 C3H5O+ 1 57.0335 1.16
59.0492 C3H7O+ 1 59.0491 1.36
61.0284 C2H5O2+ 1 61.0284 0.57
65.0386 C5H5+ 1 65.0386 0.17
66.0465 C5H6+ 1 66.0464 1.72
67.0542 C5H7+ 1 67.0542 -0.19
69.0699 C5H9+ 1 69.0699 0.16
71.0492 C4H7O+ 1 71.0491 0.85
71.0855 C5H11+ 1 71.0855 0.31
79.0543 C6H7+ 1 79.0542 0.69
81.0699 C6H9+ 1 81.0699 0.88
85.0648 C5H9O+ 1 85.0648 0.33
95.0492 C6H7O+ 1 95.0491 0.58
99.0806 C6H11O+ 1 99.0804 1.14
152.0621 C12H8+ 1 152.0621 0.06
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
53.0022 14721.7 67
53.0387 21889.9 100
55.0543 58597.1 270
57.0336 71405.2 329
59.0492 3399.1 15
61.0284 4623.2 21
65.0386 3246.2 14
66.0465 2050.2 9
67.0542 5033 23
69.0699 142323.3 656
71.0492 8117.7 37
71.0855 4377.5 20
79.0543 111947.1 516
81.0699 216694.6 999
85.0648 10849.1 50
95.0492 6360.6 29
99.0806 21527.5 99
152.0621 3202.6 14
//
