ACCESSION: MSBNK-LCSB-LU043904
RECORD_TITLE: 2,2`-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol); LC-ESI-QFT; MS2; CE: 60; 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 7056
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7054
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4327081.625
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: splash10-00lr-9000000000-37f4cf7385e02ce3c349
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.0386 C4H5+ 1 53.0386 -0.19
55.0542 C4H7+ 1 55.0542 0.04
57.0335 C3H5O+ 1 57.0335 0.42
59.0492 C3H7O+ 1 59.0491 1.1
61.0284 C2H5O2+ 1 61.0284 0.07
67.0542 C5H7+ 1 67.0542 -0.76
69.0698 C5H9+ 1 69.0699 -0.39
71.0491 C4H7O+ 1 71.0491 -0.12
71.0855 C5H11+ 1 71.0855 -0.55
79.0542 C6H7+ 1 79.0542 0.01
81.0699 C6H9+ 1 81.0699 0.22
83.0856 C6H11+ 1 83.0855 1.35
85.0648 C5H9O+ 1 85.0648 0.15
87.0806 C5H11O+ 1 87.0804 1.96
95.0493 C6H7O+ 1 95.0491 1.87
97.0649 C6H9O+ 1 97.0648 0.94
99.0805 C6H11O+ 1 99.0804 0.14
117.091 C6H13O2+ 1 117.091 0.08
152.0625 C12H8+ 1 152.0621 2.87
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0022 7578.3 22
53.0386 10071.3 29
55.0542 57845.4 169
57.0335 86898.9 254
59.0492 2293.6 6
61.0284 3287.6 9
67.0542 6540.2 19
69.0698 205117.5 601
71.0491 16641.6 48
71.0855 13322 39
79.0542 80810.6 237
81.0699 340530.3 999
83.0856 4936.3 14
85.0648 22270.5 65
87.0806 2187.9 6
95.0493 5172.3 15
97.0649 2541.4 7
99.0805 89015 261
117.091 10966.3 32
152.0625 2962.1 8
//
