ACCESSION: MSBNK-LCSB-LU125406
RECORD_TITLE: Bis[2-(2-butoxyethoxy)ethyl] hexandioate; 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 1254
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9768
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9763
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Bis[2-(2-butoxyethoxy)ethyl] hexandioate
CH$NAME: Bis[2-(2-butoxyethoxy)ethyl] adipate
CH$NAME: bis[2-(2-butoxyethoxy)ethyl] hexanedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H42O8
CH$EXACT_MASS: 434.2880
CH$SMILES: CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
CH$IUPAC: InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3
CH$LINK: CAS
141-17-3
CH$LINK: PUBCHEM
CID:8836
CH$LINK: INCHIKEY
SCABKEBYDRTODC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8504
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 18.791 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2952
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3263109.125
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: splash10-0a4i-9100000000-823ff369a14679fd05ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.14
53.0386 C4H5+ 1 53.0386 -0.17
55.0179 C3H3O+ 1 55.0178 1.09
55.0543 C4H7+ 1 55.0542 0.59
57.0699 C4H9+ 1 57.0699 0.86
59.0491 C3H7O+ 1 59.0491 -0.73
65.0386 C5H5+ 1 65.0386 0.37
67.0543 C5H7+ 1 67.0542 0.53
69.0335 C4H5O+ 1 69.0335 0.38
73.0284 C3H5O2+ 1 73.0284 0.17
73.0647 C4H9O+ 1 73.0648 -1.3
83.0492 C5H7O+ 1 83.0491 0.49
85.0647 C5H9O+ 1 85.0648 -0.62
87.0441 C4H7O2+ 1 87.0441 0.94
89.0233 C3H5O3+ 1 89.0233 0.19
89.0597 C4H9O2+ 1 89.0597 0.18
93.0335 C6H5O+ 1 93.0335 -0.27
95.0491 C6H7O+ 1 95.0491 -0.37
99.0441 C5H7O2+ 1 99.0441 0.79
111.0441 C6H7O2+ 1 111.0441 0.64
113.0598 C6H9O2+ 1 113.0597 0.92
127.0753 C7H11O2+ 1 127.0754 -0.64
137.0596 C8H9O2+ 1 137.0597 -0.84
155.0701 C8H11O3+ 1 155.0703 -1.14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0023 8779.2 45
53.0386 5782 30
55.0179 22062.7 115
55.0543 191317.7 999
57.0699 95073.7 496
59.0491 4653.9 24
65.0386 15813.7 82
67.0543 59565.3 311
69.0335 50720.1 264
73.0284 7541.9 39
73.0647 2117.4 11
83.0492 109881.6 573
85.0647 4508.6 23
87.0441 1925.5 10
89.0233 6165.1 32
89.0597 12117.8 63
93.0335 4312.1 22
95.0491 4500.2 23
99.0441 33694.4 175
111.0441 76903 401
113.0598 41059.1 214
127.0753 5747.5 30
137.0596 3748.4 19
155.0701 5984.6 31
//
