ACCESSION: MSBNK-Antwerp_Univ-AN122847
RECORD_TITLE: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12,15-pentaoxaheptadecane-17,1-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 1228
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(3,6,9,12,15-pentaoxaheptadecane-17,1-diyl) bis(2-methylacrylate)
CH$NAME: Bismethacrylic acid [dimethylmethylenebis[1,4-phenyleneoxy(3,6,9,12,15-pentaoxaheptadecane-1,17-diyl)]] ester
CH$NAME: 2-[2-[2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄₇H₇₂O₁₆
CH$EXACT_MASS: 892.4820
CH$SMILES: CC(C1=CC=C(OCCOCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCOCCOCCOCCOCCOCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C47H72O16/c1-39(2)45(48)62-37-33-58-29-25-54-21-17-50-15-19-52-23-27-56-31-35-60-43-11-7-41(8-12-43)47(5,6)42-9-13-44(14-10-42)61-36-32-57-28-24-53-20-16-51-18-22-55-26-30-59-34-38-63-46(49)40(3)4/h7-14H,1,3,15-38H2,2,4-6H3
CH$LINK: PUBCHEM CID:102211601
CH$LINK: INCHIKEY GRZRVXZIMPYCAW-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-1468
AC$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 4.082 min

MS$FOCUSED_ION: BASE_PEAK 453.3483
MS$FOCUSED_ION: PRECURSOR_M/Z 910.5159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 191825.36
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$SPLASH: splash10-03di-0900000007-f378da7b195e29ad2d59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.034 C4H5O+ 1 69.0335 7.8
  87.0431 C4H7O2+ 1 87.0441 -10.56
  89.0604 C4H9O2+ 1 89.0597 7.99
  101.0582 C5H9O2+ 1 101.0597 -14.92
  113.0598 C6H9O2+ 1 113.0597 0.9
  133.0657 C9H9O+ 1 133.0648 6.79
  133.0831 C6H13O3+ 1 133.0859 -20.97
  135.0797 C9H11O+ 1 135.0804 -5.16
  147.0811 C10H11O+ 1 147.0804 4.63
  157.085 C8H13O3+ 2 157.0859 -5.64
  161.0949 C11H13O+ 1 161.0961 -7.18
  187.1106 C13H15O+ 1 187.1117 -5.87
  188.1109 C2H20O9+ 3 188.1102 3.61
  191.1067 C12H15O2+ 1 191.1067 0.25
  201.1094 C10H17O4+ 2 201.1121 -13.38
  203.1048 C13H15O2+ 2 203.1067 -8.98
  205.1212 C13H17O2+ 1 205.1223 -5.3
  223.1335 C13H19O3+ 3 223.1329 3.01
  231.1381 C15H19O2+ 3 231.138 0.78
  245.1377 C12H21O5+ 4 245.1384 -2.83
  247.1313 H25NO13+ 4 247.132 -2.96
  249.1463 H27NO13+ 4 249.1477 -5.61
  251.1663 C18H21N+ 4 251.1669 -2.3
  291.1558 C2H29NO14+ 5 291.1583 -8.49
  293.17 C9H27NO9+ 4 293.168 6.57
  335.1837 C4H33NO15+ 7 335.1845 -2.22
  337.1984 C4H35NO15+ 7 337.2001 -4.99
  343.1854 C13H29NO9+ 6 343.1837 5.03
  361.1932 C13H31NO10+ 7 361.1942 -2.78
  379.2097 C6H37NO16+ 7 379.2107 -2.52
  380.2129 C13H34NO11+ 8 380.2126 0.77
  423.2363 C23H35O7+ 7 423.2377 -3.46
  424.2409 C30H32O2+ 8 424.2397 2.76
  467.2647 C25H39O8+ 9 467.2639 1.64
  511.291 C27H43O9+ 8 511.2902 1.6
  543.2695 C41H35O+ 10 543.2682 2.32
  555.3133 C39H41NO2+ 10 555.3132 0.27
  893.4865 C47H73O16+ 2 893.4893 -3.11
  910.5188 C47H76NO16+ 1 910.5159 3.23
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69.034 960.1 13
  87.0431 672 9
  89.0604 387.8 5
  101.0582 255.6 3
  113.0598 71326.2 999
  133.0657 289 4
  133.0831 424.1 5
  135.0797 611.1 8
  147.0811 213.6 2
  157.085 1638 22
  161.0949 1198.3 16
  187.1106 363.5 5
  188.1109 226 3
  191.1067 329.3 4
  201.1094 249.9 3
  203.1048 389.5 5
  205.1212 1717.4 24
  223.1335 854.3 11
  231.1381 487.7 6
  245.1377 1084.9 15
  247.1313 236.8 3
  249.1463 838.4 11
  251.1663 224 3
  291.1558 656 9
  293.17 599.6 8
  335.1837 2099.2 29
  337.1984 378.6 5
  343.1854 238.2 3
  361.1932 210.4 2
  379.2097 2815 39
  380.2129 338.9 4
  423.2363 2597.7 36
  424.2409 402.6 5
  467.2647 964.5 13
  511.291 383.9 5
  543.2695 240.2 3
  555.3133 569.2 7
  893.4865 681.8 9
  910.5188 68213.2 955
//