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MassBank Record: MSBNK-Antwerp_Univ-AN123038

{(Propane-2,2-diyl)bis[(4,1-phenylene)oxy]-2-hydroxypropane-3,1-diyl} bis(2-methylprop-2-enoate); LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN123038
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: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1485
AC$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 613057.51
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$SPLASH: splash10-0006-0920000000-2bd26365eefe4f8e3c7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0344 C3H5O+ 1 57.0335 15.47
  59.0493 C3H7O+ 1 59.0491 3.01
  69.0341 C4H5O+ 1 69.0335 9.53
  71.0861 C5H11+ 1 71.0855 7.93
  77.0379 C6H5+ 1 77.0386 -9.11
  87.0446 C4H7O2+ 1 87.0441 6.06
  107.0485 C7H7O+ 1 107.0491 -6
  119.0508 C8H7O+ 1 119.0491 14.3
  133.064 C9H9O+ 1 133.0648 -5.71
  135.0802 C9H11O+ 1 135.0804 -1.72
  136.082 CH14NO6+ 1 136.0816 3.12
  143.0701 C7H11O3+ 2 143.0703 -1.13
  143.0827 C11H11+ 1 143.0855 -19.58
  145.0632 C10H9O+ 1 145.0648 -10.78
  145.1016 C11H13+ 1 145.1012 2.92
  161.0942 C11H13O+ 1 161.0961 -11.82
  171.0815 C12H11O+ 1 171.0804 6.22
  173.0958 C12H13O+ 1 173.0961 -1.95
  174.0989 C4H16NO6+ 1 174.0972 9.42
  191.1056 C12H15O2+ 1 191.1067 -5.74
  199.1326 C11H19O3+ 2 199.1329 -1.48
  209.1165 C12H17O3+ 2 209.1172 -3.35
  210.1205 C4H20NO8+ 2 210.1183 10.45
  211.0957 C11H15O4+ 2 211.0965 -3.55
  259.1309 C16H19O3+ 3 259.1329 -7.56
  260.1339 C8H22NO8+ 2 260.134 -0.24
  267.1355 C18H19O2+ 2 267.138 -9.24
  277.1423 C16H21O4+ 2 277.1434 -4.18
  278.1454 C16H22O4+ 2 278.1513 -21.12
  279.1366 C19H19O2+ 2 279.138 -4.7
  281.1546 C19H21O2+ 2 281.1536 3.51
  293.1533 C20H21O2+ 3 293.1536 -1.2
  305.1531 C21H21O2+ 3 305.1536 -1.55
  306.1535 C13H24NO7+ 3 306.1547 -3.88
  323.1621 C21H23O3+ 4 323.1642 -6.34
  339.158 C21H23O4+ 2 339.1591 -3.31
  341.1731 C21H25O4+ 2 341.1747 -4.71
  427.2114 C25H31O6+ 3 427.2115 -0.25
  495.2374 C29H35O7+ 2 495.2377 -0.66
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.0344 4263.2 22
  59.0493 798.7 4
  69.0341 31245.7 164
  71.0861 216.6 1
  77.0379 292.9 1
  87.0446 8224.2 43
  107.0485 1762.9 9
  119.0508 227.7 1
  133.064 277.4 1
  135.0802 21956.3 115
  136.082 400 2
  143.0701 190058.8 999
  143.0827 117286.1 616
  145.0632 494.4 2
  145.1016 232 1
  161.0942 3056 16
  171.0815 255 1
  173.0958 59574.2 313
  174.0989 2725 14
  191.1056 10060.6 52
  199.1326 205.1 1
  209.1165 60406.1 317
  210.1205 2948.7 15
  211.0957 13003.4 68
  259.1309 5769.2 30
  260.1339 481.5 2
  267.1355 583.7 3
  277.1423 30631.5 161
  278.1454 1424.9 7
  279.1366 521.1 2
  281.1546 230.1 1
  293.1533 1468 7
  305.1531 3488.9 18
  306.1535 742.6 3
  323.1621 1499.9 7
  339.158 918.9 4
  341.1731 2246.3 11
  427.2114 5287.1 27
  495.2374 1701 8
//

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