ACCESSION: MSBNK-LCSB-LU125402
RECORD_TITLE: Bis[2-(2-butoxyethoxy)ethyl] hexandioate; LC-ESI-QFT; MS2; CE: 30; 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 9802
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9800
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4248208.3125
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$SPLASH: splash10-0a4r-4900000000-190967e291fbf57337ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.17
  57.0699 C4H9+ 1 57.0699 0.73
  59.0491 C3H7O+ 1 59.0491 0.11
  67.0542 C5H7+ 1 67.0542 -0.27
  73.0284 C3H5O2+ 1 73.0284 -0.25
  73.0647 C4H9O+ 1 73.0648 -0.57
  83.0491 C5H7O+ 1 83.0491 -0.43
  83.0855 C6H11+ 1 83.0855 -0.07
  85.0649 C5H9O+ 1 85.0648 0.99
  87.0441 C4H7O2+ 1 87.0441 0.85
  89.0597 C4H9O2+ 1 89.0597 0.26
  101.0962 C6H13O+ 1 101.0961 0.68
  107.0703 C4H11O3+ 1 107.0703 0.24
  111.0441 C6H7O2+ 1 111.0441 0.44
  113.0597 C6H9O2+ 1 113.0597 0.04
  121.0861 C5H13O3+ 1 121.0859 1.63
  127.0754 C7H11O2+ 1 127.0754 0.74
  129.0548 C6H9O3+ 1 129.0546 1.14
  139.0754 C8H11O2+ 1 139.0754 0.31
  143.0703 C7H11O3+ 1 143.0703 0.23
  145.1224 C8H17O2+ 1 145.1223 0.42
  155.0703 C8H11O3+ 1 155.0703 0.33
  157.086 C8H13O3+ 1 157.0859 0.47
  163.1329 C8H19O3+ 1 163.1329 0.38
  173.081 C8H13O4+ 1 173.0808 0.91
  199.0967 C10H15O4+ 1 199.0965 0.93
  201.1121 C10H17O4+ 1 201.1121 0.06
  217.1071 C10H17O5+ 1 217.1071 0.3
  229.1433 C12H21O4+ 1 229.1434 -0.45
  255.1592 C14H23O4+ 1 255.1591 0.29
  261.1333 C12H21O6+ 1 261.1333 0.06
  273.1701 C14H25O5+ 1 273.1697 1.47
  317.1959 C16H29O6+ 1 317.1959 -0.01
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0542 36911.4 58
  57.0699 111392.6 176
  59.0491 4133.2 6
  67.0542 9514.9 15
  73.0284 8112.5 12
  73.0647 28689.2 45
  83.0491 5974.2 9
  83.0855 33144.5 52
  85.0649 4679 7
  87.0441 3054.8 4
  89.0597 631384.9 999
  101.0962 124627.8 197
  107.0703 157827.8 249
  111.0441 91828.3 145
  113.0597 11657.5 18
  121.0861 6764 10
  127.0754 8489.5 13
  129.0548 15988.4 25
  139.0754 7643.1 12
  143.0703 4410.4 6
  145.1224 214319.9 339
  155.0703 579032.8 916
  157.086 105330.2 166
  163.1329 278391.4 440
  173.081 105618.6 167
  199.0967 14443.8 22
  201.1121 5618.9 8
  217.1071 71131.6 112
  229.1433 2662.4 4
  255.1592 12949.6 20
  261.1333 41653.7 65
  273.1701 7098.6 11
  317.1959 25008.6 39
//