ACCESSION: MSBNK-Antwerp_Univ-AN122639
RECORD_TITLE: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12-tetraoxatetradecane-14,1-diyl) bis(2-methylacrylate); LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+
DATE: 2021.08.17
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1226
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12-tetraoxatetradecane-14,1-diyl) bis(2-methylacrylate)
CH$NAME: Bismethacrylic acid isopropylidenebis[(4,1-phenylene)(oxyethyleneoxyethyleneoxyethyleneoxyethyleneoxyethylene)] ester
CH$NAME: 2-[2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄₃H₆₄O₁₄
CH$EXACT_MASS: 804.4296
CH$SMILES: CC(C1=CC=C(OCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C43H64O14/c1-35(2)41(44)56-33-29-52-25-21-48-17-15-46-19-23-50-27-31-54-39-11-7-37(8-12-39)43(5,6)38-9-13-40(14-10-38)55-32-28-51-24-20-47-16-18-49-22-26-53-30-34-57-42(45)36(3)4/h7-14H,1,3,15-34H2,2,4-6H3
CH$LINK: PUBCHEM CID:11136546
CH$LINK: INCHIKEY DOXBBOVOUUITPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9311662

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1410
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 10/90 at 1.5 min, 5/95 at 5 min, 5/95 at 7.5 min, 80/20 at 7.6 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.116 min

MS$FOCUSED_ION: BASE_PEAK 822.4729
MS$FOCUSED_ION: PRECURSOR_M/Z 822.4634
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 311867.35
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 3.1.1

PK$SPLASH: splash10-03di-0900000000-6d098855e4e1dbff1ff1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0549 C4H7+ 1 55.0542 12.51
  69.034 C4H5O+ 1 69.0335 7.7
  73.0289 C3H5O2+ 1 73.0284 6.59
  85.065 C5H9O+ 1 85.0648 3.03
  87.0451 C4H7O2+ 1 87.0441 12
  89.0602 C4H9O2+ 1 89.0597 5.72
  91.0554 C7H7+ 1 91.0542 13.39
  105.0707 C8H9+ 1 105.0699 8.14
  107.0491 C7H7O+ 1 107.0491 -0.71
  113.0604 C6H9O2+ 1 113.0597 5.8
  121.0644 C8H9O+ 1 121.0648 -3.31
  133.0661 C9H9O+ 1 133.0648 10.03
  133.0851 C6H13O3+ 1 133.0859 -6.43
  133.1003 C10H13+ 1 133.1012 -6.25
  135.0801 C9H11O+ 1 135.0804 -2.44
  143.0834 C11H11+ 1 143.0855 -14.66
  146.0728 C10H10O+ 1 146.0726 0.99
  147.0794 C10H11O+ 1 147.0804 -6.88
  157.0858 C8H13O3+ 2 157.0859 -0.92
  159.0813 C11H11O+ 1 159.0804 5.68
  161.0956 C11H13O+ 1 161.0961 -3.03
  162.0977 C3H16NO6+ 2 162.0972 3.09
  163.1101 C11H15O+ 1 163.1117 -10.28
  187.111 C13H15O+ 1 187.1117 -4.01
  201.1251 C14H17O+ 2 201.1274 -11.2
  205.1211 C13H17O2+ 1 205.1223 -6.06
  206.1265 C5H20NO7+ 2 206.1234 15.03
  207.1379 C13H19O2+ 1 207.138 -0.17
  223.1312 C13H19O3+ 3 223.1329 -7.35
  231.1368 H25NO12+ 3 231.1371 -1.33
  247.135 C15H19O3+ 4 247.1329 8.42
  249.1484 C15H21O3+ 4 249.1485 -0.3
  273.1463 C2H27NO13+ 4 273.1477 -5.12
  281.1531 C4H27NO12+ 4 281.1528 0.99
  291.1581 C2H29NO14+ 5 291.1583 -0.7
  335.1837 C19H27O5+ 6 335.1853 -4.76
  379.2097 C21H31O6+ 6 379.2115 -4.66
  423.237 C23H35O7+ 6 423.2377 -1.8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0549 266 1
  69.034 14722.3 63
  73.0289 737.6 3
  85.065 347.6 1
  87.0451 426.7 1
  89.0602 2252.1 9
  91.0554 847.7 3
  105.0707 327.6 1
  107.0491 312.9 1
  113.0604 231316.2 999
  121.0644 537.1 2
  133.0661 1156.6 4
  133.0851 922.8 3
  133.1003 1720.3 7
  135.0801 3292.8 14
  143.0834 406.5 1
  146.0728 632.2 2
  147.0794 538.8 2
  157.0858 738.5 3
  159.0813 664.6 2
  161.0956 14914.6 64
  162.0977 424.5 1
  163.1101 414.7 1
  187.111 1702.3 7
  201.1251 444.4 1
  205.1211 7379.1 31
  206.1265 334.3 1
  207.1379 446.7 1
  223.1312 1063.4 4
  231.1368 597.4 2
  247.135 258 1
  249.1484 554 2
  273.1463 624 2
  281.1531 428.3 1
  291.1581 1223.3 5
  335.1837 1874.6 8
  379.2097 319.9 1
  423.237 276.3 1
//