ACCESSION: MSBNK-LCSB-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: 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 7066
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7063
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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
//
