ACCESSION: MSBNK-Antwerp_Univ-AN123137
RECORD_TITLE: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(propane-3,1-diyl) bis(2-methylacrylate); 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 1231
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(propane-3,1-diyl) bis(2-methylacrylate)
CH$NAME: (1-Methylethylidene)bis(4,1-phenyleneoxy-3,1-propanediyl) bismethacrylate
CH$NAME: 3-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₃₆O₆
CH$EXACT_MASS: 480.2512
CH$SMILES: CC(C1=CC=C(OCCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C29H36O6/c1-21(2)27(30)34-19-7-17-32-25-13-9-23(10-14-25)29(5,6)24-11-15-26(16-12-24)33-18-8-20-35-28(31)22(3)4/h9-16H,1,3,7-8,17-20H2,2,4-6H3
CH$LINK: CAS 27689-12-9
CH$LINK: PUBCHEM CID:94384
CH$LINK: INCHIKEY OPZLDVPRAIERSE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 85178
CH$LINK: COMPTOX DTXSID20950351

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1450
AC$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 5.101 min

MS$FOCUSED_ION: BASE_PEAK 498.2938
MS$FOCUSED_ION: PRECURSOR_M/Z 498.285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 843935.93
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$SPLASH: splash10-004i-0940100000-4a7b2556dacdbd713204
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0343 C4H5O+ 1 69.0335 11.55
  127.0754 C7H11O2+ 1 127.0754 0.34
  147.0789 C10H11O+ 1 147.0804 -10.33
  175.1112 C12H15O+ 1 175.1117 -2.95
  176.1151 C4H18NO6+ 1 176.1129 12.94
  261.1489 C16H21O3+ 2 261.1485 1.43
  262.151 C16H22O3+ 1 262.1563 -20.25
  481.2568 C29H37O6+ 2 481.2585 -3.37
  482.2639 C29H38O6+ 2 482.2663 -4.88
  498.2848 C29H40NO6+ 1 498.285 -0.41
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0343 14430.8 42
  127.0754 337535.9 999
  147.0789 372.5 1
  175.1112 39802 117
  176.1151 2267.7 6
  261.1489 171985.7 509
  262.151 14763.8 43
  481.2568 7125 21
  482.2639 377.3 1
  498.2848 39235.3 116
//