ACCESSION: MSBNK-LCSB-LU125405
RECORD_TITLE: Bis[2-(2-butoxyethoxy)ethyl] hexandioate; LC-ESI-QFT; MS2; CE: 75; 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 9764
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9760
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4761317.5
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$SPLASH: splash10-0bt9-9300000000-aaa56dc0cc5e7e1a5af6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.06
  53.0386 C4H5+ 1 53.0386 0.62
  55.0179 C3H3O+ 1 55.0178 0.68
  55.0543 C4H7+ 1 55.0542 0.52
  57.0699 C4H9+ 1 57.0699 0.39
  59.0492 C3H7O+ 1 59.0491 0.56
  65.0385 C5H5+ 1 65.0386 -1.04
  67.0542 C5H7+ 1 67.0542 0.19
  69.0335 C4H5O+ 1 69.0335 0.16
  71.0491 C4H7O+ 1 71.0491 -0.64
  73.0284 C3H5O2+ 1 73.0284 0.59
  73.0648 C4H9O+ 1 73.0648 -0.47
  81.0698 C6H9+ 1 81.0699 -1.18
  83.0492 C5H7O+ 1 83.0491 0.21
  85.0648 C5H9O+ 1 85.0648 0.19
  87.044 C4H7O2+ 1 87.0441 -0.99
  89.0234 C3H5O3+ 1 89.0233 1.13
  89.0597 C4H9O2+ 1 89.0597 0.43
  93.0336 C6H5O+ 1 93.0335 1.13
  95.0492 C6H7O+ 1 95.0491 0.27
  99.0441 C5H7O2+ 1 99.0441 0.09
  101.0598 C5H9O2+ 1 101.0597 0.92
  111.0441 C6H7O2+ 1 111.0441 0.51
  113.0598 C6H9O2+ 1 113.0597 0.51
  127.0754 C7H11O2+ 1 127.0754 0.14
  129.0546 C6H9O3+ 1 129.0546 -0.05
  137.0597 C8H9O2+ 1 137.0597 -0.4
  139.0754 C8H11O2+ 1 139.0754 0.31
  143.07 C7H11O3+ 1 143.0703 -2.12
  155.0703 C8H11O3+ 1 155.0703 0.43
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0022 8995.4 42
  53.0386 7274.8 34
  55.0179 12476.9 59
  55.0543 209955.9 999
  57.0699 182411.8 867
  59.0492 10076.7 47
  65.0385 8225 39
  67.0542 85643.3 407
  69.0335 46975.7 223
  71.0491 2952.8 14
  73.0284 16210.9 77
  73.0648 4241.3 20
  81.0698 2549.1 12
  83.0492 183846.3 874
  85.0648 14881.6 70
  87.044 5730.4 27
  89.0234 15036.8 71
  89.0597 67757 322
  93.0336 8126.1 38
  95.0492 8238.5 39
  99.0441 36790.8 175
  101.0598 11386.4 54
  111.0441 137219.3 652
  113.0598 83598.9 397
  127.0754 19405.2 92
  129.0546 12661.4 60
  137.0597 11052 52
  139.0754 5126.6 24
  143.07 2172 10
  155.0703 40506.1 192
//