ACCESSION: MSBNK-Antwerp_Univ-AN122638
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: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1439
AC$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 338017.98
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$SPLASH: splash10-03di-0901000030-68cc621164f03db62742
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0342 C4H5O+ 1 69.0335 10.8
  73.0664 C4H9O+ 1 73.0648 21.83
  87.0443 C4H7O2+ 1 87.0441 3.11
  89.0598 C4H9O2+ 1 89.0597 1.15
  105.0699 C8H9+ 1 105.0699 -0.15
  113.0603 C6H9O2+ 1 113.0597 4.93
  133.0653 C9H9O+ 1 133.0648 4.12
  133.0858 C6H13O3+ 2 133.0859 -0.73
  135.0798 C9H11O+ 1 135.0804 -5.01
  147.0796 C10H11O+ 1 147.0804 -5.56
  157.0844 C8H13O3+ 1 157.0859 -9.65
  161.0949 C11H13O+ 1 161.0961 -7.34
  163.107 C3H17NO6+ 1 163.105 12.06
  205.1214 C13H17O2+ 1 205.1223 -4.21
  206.125 C5H20NO7+ 2 206.1234 7.49
  207.1353 C13H19O2+ 2 207.138 -12.8
  213.1252 H23NO11+ 3 213.1266 -6.55
  223.1328 C13H19O3+ 2 223.1329 -0.13
  231.1374 H25NO12+ 2 231.1371 1.02
  245.1364 C12H21O5+ 4 245.1384 -8.03
  247.1294 H25NO13+ 4 247.132 -10.84
  249.1465 H27NO13+ 4 249.1477 -4.87
  250.1485 C7H24NO8+ 3 250.1496 -4.64
  251.1608 H29NO13+ 5 251.1633 -9.97
  267.1613 C18H21NO+ 5 267.1618 -1.89
  273.1495 C17H21O3+ 4 273.1485 3.76
  291.1586 C2H29NO14+ 5 291.1583 1.31
  293.1738 C2H31NO14+ 5 293.1739 -0.36
  309.1693 C17H25O5+ 5 309.1697 -1.21
  311.1822 C24H23+ 5 311.1794 9.01
  335.1844 C19H27O5+ 5 335.1853 -2.55
  336.1888 C26H24+ 6 336.1873 4.49
  337.198 C26H25+ 5 337.1951 8.66
  355.2097 C19H31O6+ 6 355.2115 -5.04
  379.2103 C21H31O6+ 6 379.2115 -3.3
  380.2143 C28H28O+ 6 380.2135 2.14
  405.2198 C15H35NO11+ 7 405.2205 -1.66
  423.2376 C23H35O7+ 6 423.2377 -0.24
  424.2392 C15H38NO12+ 6 424.2389 0.81
  467.2618 C35H33N+ 9 467.2608 2.23
  511.289 C27H43O9+ 9 511.2902 -2.29
  703.3523 C37H53NO12+ 4 703.3562 -5.61
  805.4362 C43H65O14+ 2 805.4369 -0.8
  822.465 C43H68NO14+ 1 822.4634 1.95
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  69.0342 6000.2 36
  73.0664 204.6 1
  87.0443 436.4 2
  89.0598 1247 7
  105.0699 242.4 1
  113.0603 163996.9 999
  133.0653 383.3 2
  133.0858 930 5
  135.0798 690.9 4
  147.0796 293.4 1
  157.0844 2518.5 15
  161.0949 2379 14
  163.107 200.2 1
  205.1214 3369.1 20
  206.125 364.6 2
  207.1353 241.1 1
  213.1252 222.7 1
  223.1328 1119.9 6
  231.1374 1150.2 7
  245.1364 957.7 5
  247.1294 301.9 1
  249.1465 1344.7 8
  250.1485 494 3
  251.1608 314.5 1
  267.1613 650.7 3
  273.1495 200.5 1
  291.1586 3161.2 19
  293.1738 977.5 5
  309.1693 206.1 1
  311.1822 483 2
  335.1844 12905.2 78
  336.1888 820 4
  337.198 436.4 2
  355.2097 226.4 1
  379.2103 11294.6 68
  380.2143 992.1 6
  405.2198 209.7 1
  423.2376 5774.9 35
  424.2392 546.4 3
  467.2618 3180.3 19
  511.289 2032.5 12
  703.3523 217.8 1
  805.4362 478.5 2
  822.465 73247.5 446
//