ACCESSION: MSBNK-LCSB-LU043901
RECORD_TITLE: 2,2`-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol); LC-ESI-QFT; MS2; CE: 15; 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 7091
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7088
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 4212681.625
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: splash10-0udr-6890000000-76b44d1c3d3502241d7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.5
57.0334 C3H5O+ 1 57.0335 -0.98
59.0491 C3H7O+ 1 59.0491 -0.58
69.0699 C5H9+ 1 69.0699 -0.06
71.0492 C4H7O+ 1 71.0491 1.39
71.0855 C5H11+ 1 71.0855 -0.45
79.054 C6H7+ 1 79.0542 -2.98
81.0699 C6H9+ 1 81.0699 0.41
83.0856 C6H11+ 1 83.0855 0.61
85.0648 C5H9O+ 1 85.0648 0.24
87.0806 C5H11O+ 1 87.0804 1.87
99.0805 C6H11O+ 1 99.0804 0.45
101.0962 C6H13O+ 1 101.0961 0.66
115.0755 C6H11O2+ 1 115.0754 1.53
117.091 C6H13O2+ 1 117.091 0.21
119.1067 C6H15O2+ 1 119.1067 0.08
129.0914 C7H13O2+ 1 129.091 2.83
131.1067 C7H15O2+ 1 131.1067 0.15
135.1016 C6H15O3+ 1 135.1016 0.19
147.1016 C7H15O3+ 1 147.1016 0.38
167.143 C11H19O+ 1 167.143 -0.08
173.1538 C10H21O2+ 1 173.1536 0.87
185.1537 C11H21O2+ 1 185.1536 0.35
203.1643 C11H23O3+ 1 203.1642 0.77
233.1748 C12H25O4+ 1 233.1747 0.46
251.1854 C12H27O5+ 1 251.1853 0.42
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0543 3064.8 5
57.0334 8695.2 15
59.0491 4787.6 8
69.0699 33808.9 60
71.0492 2124.5 3
71.0855 12506.9 22
79.054 1614.6 2
81.0699 73998.8 133
83.0856 19369.2 34
85.0648 38970.5 70
87.0806 2699.3 4
99.0805 274155.7 493
101.0962 23766.9 42
115.0755 7334.6 13
117.091 262787.1 472
119.1067 15146.6 27
129.0914 3890.1 6
131.1067 24755 44
135.1016 287881.9 517
147.1016 13950 25
167.143 8792.5 15
173.1538 7702.8 13
185.1537 26610.6 47
203.1643 26935.3 48
233.1748 112468.1 202
251.1854 555425.6 999
//
