ACCESSION: MSBNK-Antwerp_Univ-AN123037
RECORD_TITLE: {(Propane-2,2-diyl)bis[(4,1-phenylene)oxy]-2-hydroxypropane-3,1-diyl} bis(2-methylprop-2-enoate); LC-ESI-QTOF; MS2; CE: 10eV; 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 1230
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: {(Propane-2,2-diyl)bis[(4,1-phenylene)oxy]-2-hydroxypropane-3,1-diyl} bis(2-methylprop-2-enoate)
CH$NAME: Silux
CH$NAME: [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₃₆O₈
CH$EXACT_MASS: 512.2410
CH$SMILES: CC(=C)C(=O)OCC(O)COC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC(O)COC(=O)C(C)=C)C=C1
CH$IUPAC: InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3
CH$LINK: CAS 1565-94-2
CH$LINK: CHEBI 34580
CH$LINK: KEGG C14511
CH$LINK: PUBCHEM CID:15284
CH$LINK: INCHIKEY AMFGWXWBFGVCKG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14549
CH$LINK: COMPTOX DTXSID7044841

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1469
AC$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 3.791 min

MS$FOCUSED_ION: BASE_PEAK 530.2827
MS$FOCUSED_ION: PRECURSOR_M/Z 530.2748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 598931.78
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$SPLASH: splash10-002f-0970500000-1faafc061655d6670460
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.034 C3H5O+ 1 57.0335 8.64
  59.0487 C3H7O+ 1 59.0491 -6.94
  69.034 C4H5O+ 1 69.0335 7.57
  85.1012 C6H13+ 1 85.1012 0.6
  87.0449 C4H7O2+ 1 87.0441 10.18
  97.1051 H17O5+ 1 97.1071 -20.48
  105.0702 C8H9+ 1 105.0699 2.91
  107.0478 C7H7O+ 1 107.0491 -12.59
  135.0798 C9H11O+ 1 135.0804 -4.8
  136.0825 CH14NO6+ 1 136.0816 6.6
  143.0704 C7H11O3+ 2 143.0703 1.2
  145.063 C10H9O+ 1 145.0648 -12.13
  157.086 C8H13O3+ 2 157.0859 0.62
  159.0786 C11H11O+ 1 159.0804 -11.84
  161.0948 C11H13O+ 1 161.0961 -7.91
  173.0957 C12H13O+ 1 173.0961 -2.43
  174.0989 C4H16NO6+ 1 174.0972 9.47
  191.1059 C12H15O2+ 1 191.1067 -3.76
  192.1091 C4H18NO7+ 1 192.1078 6.8
  209.1162 C12H17O3+ 2 209.1172 -4.71
  210.1203 C4H20NO8+ 2 210.1183 9.46
  211.0956 C11H15O4+ 2 211.0965 -4.38
  221.1876 C15H25O+ 2 221.19 -10.82
  259.1315 C16H19O3+ 3 259.1329 -5.18
  260.1347 C8H22NO8+ 2 260.134 2.65
  275.1247 C16H19O4+ 2 275.1278 -11.13
  275.2987 C17H39O2+ 1 275.2945 15.26
  277.1431 C16H21O4+ 2 277.1434 -1.3
  278.1456 C16H22O4+ 2 278.1513 -20.37
  293.1538 C20H21O2+ 3 293.1536 0.73
  305.1517 C21H21O2+ 2 305.1536 -6.4
  306.1534 C13H24NO7+ 3 306.1547 -4.47
  323.1637 C21H23O3+ 4 323.1642 -1.43
  324.1639 C13H26NO8+ 4 324.1653 -4.22
  341.1739 C21H25O4+ 2 341.1747 -2.59
  342.1782 C21H26O4+ 3 342.1826 -12.61
  345.1649 C27H21+ 4 345.1638 3.2
  379.1887 C24H27O4+ 2 379.1904 -4.4
  391.19 C25H27O4+ 3 391.1904 -0.93
  409.2008 C25H29O5+ 3 409.201 -0.43
  410.2018 C24H28NO5+ 4 410.1962 13.71
  427.2107 C25H31O6+ 3 427.2115 -1.87
  428.2135 C25H32O6+ 3 428.2193 -13.71
  477.2244 C29H33O6+ 3 477.2272 -5.83
  495.2381 C29H35O7+ 1 495.2377 0.82
  496.2394 C29H36O7+ 2 496.2456 -12.34
  513.2461 C29H37O8+ 2 513.2483 -4.36
  514.2514 C29H38O8+ 2 514.2561 -9.22
  530.2738 C29H40NO8+ 1 530.2748 -1.9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  57.034 1739.5 12
  59.0487 803.4 5
  69.034 11287.7 83
  85.1012 256.6 1
  87.0449 2867.6 21
  97.1051 262.2 1
  105.0702 235 1
  107.0478 388.1 2
  135.0798 7530.9 55
  136.0825 245 1
  143.0704 135725.1 999
  145.063 264.1 1
  157.086 679.1 4
  159.0786 365.8 2
  161.0948 646.7 4
  173.0957 43661.9 321
  174.0989 2967.6 21
  191.1059 15819.4 116
  192.1091 577.5 4
  209.1162 47259.1 347
  210.1203 2923.6 21
  211.0956 14976.8 110
  221.1876 217.3 1
  259.1315 9215.5 67
  260.1347 1255.1 9
  275.1247 746.6 5
  275.2987 260.3 1
  277.1431 91800.1 675
  278.1456 8687.9 63
  293.1538 611.5 4
  305.1517 4188.9 30
  306.1534 579.4 4
  323.1637 3780.2 27
  324.1639 750.1 5
  341.1739 6014.6 44
  342.1782 287.2 2
  345.1649 401.9 2
  379.1887 227 1
  391.19 901.3 6
  409.2008 3151.7 23
  410.2018 458.1 3
  427.2107 50661.4 372
  428.2135 4255.5 31
  477.2244 948.6 6
  495.2381 65527.1 482
  496.2394 11529.6 84
  513.2461 3917.3 28
  514.2514 258.5 1
  530.2738 8014.2 58
//