ACCESSION: MSBNK-LCSB-LU125401
RECORD_TITLE: Bis[2-(2-butoxyethoxy)ethyl] hexandioate; 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 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 9812
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9809
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 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 3510259.0625
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$SPLASH: splash10-07vj-1932000000-54820bc68474d29a71a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.94
  57.0698 C4H9+ 1 57.0699 -0.48
  73.0648 C4H9O+ 1 73.0648 0.16
  89.0598 C4H9O2+ 1 89.0597 0.52
  101.0962 C6H13O+ 1 101.0961 0.98
  107.0704 C4H11O3+ 1 107.0703 0.89
  111.0442 C6H7O2+ 1 111.0441 1.33
  121.086 C5H13O3+ 1 121.0859 0.69
  145.1224 C8H17O2+ 1 145.1223 0.73
  155.0704 C8H11O3+ 1 155.0703 0.63
  157.0861 C8H13O3+ 1 157.0859 1.44
  163.133 C8H19O3+ 1 163.1329 0.75
  173.0811 C8H13O4+ 1 173.0808 1.35
  199.0969 C10H15O4+ 1 199.0965 2.16
  201.1126 C10H17O4+ 1 201.1121 2.11
  217.1073 C10H17O5+ 1 217.1071 0.93
  229.144 C12H21O4+ 1 229.1434 2.35
  255.1593 C14H23O4+ 1 255.1591 0.71
  261.1335 C12H21O6+ 1 261.1333 0.76
  273.1698 C14H25O5+ 1 273.1697 0.46
  317.1961 C16H29O6+ 1 317.1959 0.86
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0543 3591.6 5
  57.0698 13227.7 19
  73.0648 11725.9 17
  89.0598 150617.1 220
  101.0962 22349.5 32
  107.0704 16549.3 24
  111.0442 17143 25
  121.086 2535.4 3
  145.1224 562797.9 822
  155.0704 205573.2 300
  157.0861 58619.7 85
  163.133 683484.4 999
  173.0811 28635.1 41
  199.0969 5001.1 7
  201.1126 8754.9 12
  217.1073 246254.9 359
  229.144 3522.9 5
  255.1593 232570.4 339
  261.1335 44252.5 64
  273.1698 108030.5 157
  317.1961 472603.7 690
//