ACCESSION: MSBNK-LCSB-LU125404
RECORD_TITLE: Bis[2-(2-butoxyethoxy)ethyl] hexandioate; 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 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 9787
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9784
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 3979422.75
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$SPLASH: splash10-0a4i-9500000000-371d54a8eab6b7b93e83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.7
  53.0385 C4H5+ 1 53.0386 -1.11
  55.0543 C4H7+ 1 55.0542 0.52
  57.0699 C4H9+ 1 57.0699 0.32
  59.0492 C3H7O+ 1 59.0491 1.33
  65.0386 C5H5+ 1 65.0386 0.14
  67.0542 C5H7+ 1 67.0542 0.3
  69.0335 C4H5O+ 1 69.0335 0.05
  69.07 C5H9+ 1 69.0699 2.25
  71.0491 C4H7O+ 1 71.0491 0
  73.0284 C3H5O2+ 1 73.0284 -0.14
  73.0647 C4H9O+ 1 73.0648 -1.3
  81.0698 C6H9+ 1 81.0699 -0.81
  83.0492 C5H7O+ 1 83.0491 0.21
  83.0855 C6H11+ 1 83.0855 -0.07
  85.0649 C5H9O+ 1 85.0648 0.72
  87.0441 C4H7O2+ 1 87.0441 0.58
  89.0233 C3H5O3+ 1 89.0233 0.19
  89.0597 C4H9O2+ 1 89.0597 0.26
  93.0337 C6H5O+ 1 93.0335 2.36
  95.0491 C6H7O+ 1 95.0491 -0.85
  99.0441 C5H7O2+ 1 99.0441 0.79
  101.0597 C5H9O2+ 1 101.0597 -0.06
  101.0961 C6H13O+ 1 101.0961 0.23
  107.0703 C4H11O3+ 1 107.0703 0.67
  111.0441 C6H7O2+ 1 111.0441 0.23
  113.0597 C6H9O2+ 1 113.0597 -0.03
  127.0754 C7H11O2+ 1 127.0754 0.32
  129.0547 C6H9O3+ 1 129.0546 0.78
  137.0599 C8H9O2+ 1 137.0597 1.27
  139.0754 C8H11O2+ 1 139.0754 0.53
  143.0707 C7H11O3+ 1 143.0703 2.68
  155.0703 C8H11O3+ 1 155.0703 0.33
  157.0859 C8H13O3+ 1 157.0859 -0.31
  173.0809 C8H13O4+ 1 173.0808 0.55
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0022 4484.2 26
  53.0385 2706.9 15
  55.0543 131569.6 769
  57.0699 170823.8 999
  59.0492 7066.8 41
  65.0386 2922.5 17
  67.0542 60995.9 356
  69.0335 13807.1 80
  69.07 3090.1 18
  71.0491 2649.3 15
  73.0284 16581.6 96
  73.0647 10427.5 60
  81.0698 2611.5 15
  83.0492 133659.1 781
  83.0855 9286.4 54
  85.0649 14493.9 84
  87.0441 4201.1 24
  89.0233 15984.2 93
  89.0597 155527.1 909
  93.0337 2952.1 17
  95.0491 5518.2 32
  99.0441 20565.7 120
  101.0597 13216.4 77
  101.0961 12172.8 71
  107.0703 5284.2 30
  111.0441 152594.6 892
  113.0597 64167.6 375
  127.0754 38227.9 223
  129.0547 19128.9 111
  137.0599 10759.6 62
  139.0754 11035.4 64
  143.0707 3066.6 17
  155.0703 143648.8 840
  157.0859 6555.5 38
  173.0809 6887.4 40
//