ACCESSION: MSBNK-Antwerp_Univ-AN123039
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: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1449
AC$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 346333.63
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$SPLASH: splash10-00ku-4900000000-ebbc930f412c5a4d4da2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0341 C3H5O+ 1 57.0335 9.97
  59.05 C3H7O+ 1 59.0491 13.7
  69.0342 C4H5O+ 1 69.0335 9.96
  77.0393 C6H5+ 1 77.0386 8.77
  79.0551 C6H7+ 1 79.0542 10.96
  87.0445 C4H7O2+ 1 87.0441 5.53
  91.0545 C7H7+ 1 91.0542 3.53
  95.0495 C6H7O+ 1 95.0491 4.08
  105.0312 C7H5O+ 1 105.0335 -21.66
  105.0696 C8H9+ 1 105.0699 -2.97
  107.0492 C7H7O+ 1 107.0491 0.68
  115.0553 C9H7+ 1 115.0542 9.02
  117.0704 C9H9+ 1 117.0699 4.78
  119.0502 C8H7O+ 1 119.0491 9.03
  129.0695 C10H9+ 1 129.0699 -3.13
  130.0778 C10H10+ 1 130.0777 0.74
  131.0493 C9H7O+ 1 131.0491 1.42
  131.0852 C10H11+ 1 131.0855 -2.74
  133.0644 C9H9O+ 1 133.0648 -3.02
  135.0804 C9H11O+ 1 135.0804 0.05
  136.0835 CH14NO6+ 1 136.0816 14.23
  143.0718 C10H9N+ 2 143.073 -7.7
  145.0649 C10H9O+ 1 145.0648 0.62
  145.1011 C11H13+ 1 145.1012 -0.49
  147.0805 C10H11O+ 1 147.0804 0.58
  149.0944 C10H13O+ 1 149.0961 -11.49
  155.0849 C12H11+ 1 155.0855 -3.79
  157.0638 C11H9O+ 1 157.0648 -6.02
  158.073 C11H10O+ 1 158.0726 2.32
  161.0955 C11H13O+ 1 161.0961 -3.72
  171.0773 C12H11O+ 2 171.0804 -18.25
  173.0955 C12H13O+ 1 173.0961 -3.25
  174.0985 C4H16NO6+ 1 174.0972 7.21
  183.0778 C13H11O+ 2 183.0804 -14.17
  185.0591 C12H9O2+ 1 185.0597 -3.27
  187.1094 C13H15O+ 2 187.1117 -12.34
  191.1058 C12H15O2+ 1 191.1067 -4.7
  192.1089 C4H18NO7+ 1 192.1078 5.61
  209.1157 C12H17O3+ 3 209.1172 -7.31
  211.0934 C11H15O4+ 1 211.0965 -14.68
  221.0931 C16H13O+ 2 221.0961 -13.61
  234.1033 C17H14O+ 1 234.1039 -2.55
  236.1146 C9H18NO6+ 2 236.1129 7.22
  249.1264 C18H17O+ 2 249.1274 -4.07
  259.1318 C16H19O3+ 3 259.1329 -4.28
  267.1363 C18H19O2+ 2 267.138 -6.02
  279.1339 C11H21NO7+ 2 279.1313 9.37
  293.1549 C20H21O2+ 3 293.1536 4.4
  294.1636 C20H22O2+ 3 294.1614 7.41
  305.149 C13H23NO7+ 2 305.1469 7.03
  326.1515 C20H22O4+ 2 326.1513 0.67
  339.1597 C21H23O4+ 3 339.1591 1.85
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.0341 14928.1 209
  59.05 4742.9 66
  69.0342 63254.8 887
  77.0393 212.2 2
  79.0551 569 7
  87.0445 16762.4 235
  91.0545 974.6 13
  95.0495 1871.8 26
  105.0312 256.7 3
  105.0696 298.1 4
  107.0492 9587.1 134
  115.0553 707.3 9
  117.0704 1758.3 24
  119.0502 479 6
  129.0695 499.3 7
  130.0778 584 8
  131.0493 307.9 4
  131.0852 443.3 6
  133.0644 784.2 11
  135.0804 65600.7 920
  136.0835 2140.7 30
  143.0718 71183.2 999
  145.0649 2297.5 32
  145.1011 814 11
  147.0805 895.8 12
  149.0944 262.8 3
  155.0849 248.1 3
  157.0638 206.3 2
  158.073 329.4 4
  161.0955 3888.8 54
  171.0773 225.1 3
  173.0955 36450.5 511
  174.0985 1381.5 19
  183.0778 212.2 2
  185.0591 254.1 3
  187.1094 244.6 3
  191.1058 5224 73
  192.1089 284.8 3
  209.1157 6343.7 89
  211.0934 451.4 6
  221.0931 221.1 3
  234.1033 689.5 9
  236.1146 268.4 3
  249.1264 367 5
  259.1318 635.8 8
  267.1363 342 4
  279.1339 237 3
  293.1549 362.4 5
  294.1636 205.2 2
  305.149 445.1 6
  326.1515 346.8 4
  339.1597 437.1 6
//