ACCESSION: MSBNK-LCSB-LU125403
RECORD_TITLE: Bis[2-(2-butoxyethoxy)ethyl] hexandioate; LC-ESI-QFT; MS2; CE: 45; 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 9800
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9798
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3734649.25
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$SPLASH: splash10-0a4r-8900000000-ddf8f7f019e15ccda9b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -0.81
  55.0542 C4H7+ 1 55.0542 0.32
  57.0699 C4H9+ 1 57.0699 0.19
  59.0492 C3H7O+ 1 59.0491 0.43
  67.0542 C5H7+ 1 67.0542 -0.38
  69.0335 C4H5O+ 1 69.0335 0.49
  69.0697 C5H9+ 1 69.0699 -2.06
  73.0284 C3H5O2+ 1 73.0284 -0.04
  73.0648 C4H9O+ 1 73.0648 0.05
  83.0492 C5H7O+ 1 83.0491 0.12
  83.0855 C6H11+ 1 83.0855 -0.26
  85.0649 C5H9O+ 1 85.0648 0.81
  87.0442 C4H7O2+ 1 87.0441 1.29
  89.0597 C4H9O2+ 1 89.0597 -0.08
  95.0492 C6H7O+ 1 95.0491 0.27
  99.044 C5H7O2+ 1 99.0441 -0.29
  101.0597 C5H9O2+ 1 101.0597 0.09
  101.0961 C6H13O+ 1 101.0961 0.08
  107.0703 C4H11O3+ 1 107.0703 -0.18
  111.044 C6H7O2+ 1 111.0441 -0.11
  113.0597 C6H9O2+ 1 113.0597 -0.43
  121.0861 C5H13O3+ 1 121.0859 1.76
  127.0753 C7H11O2+ 1 127.0754 -0.16
  129.0546 C6H9O3+ 1 129.0546 -0.05
  137.0596 C8H9O2+ 1 137.0597 -0.73
  139.0754 C8H11O2+ 1 139.0754 0.42
  143.0702 C7H11O3+ 1 143.0703 -0.84
  145.1223 C8H17O2+ 1 145.1223 -0.11
  155.0703 C8H11O3+ 1 155.0703 0.04
  157.0859 C8H13O3+ 1 157.0859 -0.12
  163.1326 C8H19O3+ 1 163.1329 -1.77
  173.0809 C8H13O4+ 1 173.0808 0.47
  217.1073 C10H17O5+ 1 217.1071 1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0021 2342 4
  55.0542 100051.5 201
  57.0699 202225.1 407
  59.0492 9514.8 19
  67.0542 43201.4 87
  69.0335 3383.4 6
  69.0697 3988.6 8
  73.0284 16218.5 32
  73.0648 21180.8 42
  83.0492 69843.5 140
  83.0855 30196 60
  85.0649 15797.4 31
  87.0442 6168.3 12
  89.0597 495607.8 999
  95.0492 7531.4 15
  99.044 5296.9 10
  101.0597 14623.6 29
  101.0961 89107.9 179
  107.0703 62662.6 126
  111.044 177092.4 356
  113.0597 37916.4 76
  121.0861 5778.8 11
  127.0753 49851.5 100
  129.0546 28877.3 58
  137.0596 10511.6 21
  139.0754 16805.2 33
  143.0702 6599.7 13
  145.1223 16412.1 33
  155.0703 487920.1 983
  157.0859 54954.4 110
  163.1326 15407.9 31
  173.0809 44066.8 88
  217.1073 11142.8 22
//