ACCESSION: MSBNK-Antwerp_Univ-AN123138
RECORD_TITLE: ((propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(propane-3,1-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1493
AC$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 899579.73
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$SPLASH: splash10-004i-0900000000-88bea2642d231c7d4643
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0341 C4H5O+ 1 69.0335 8.7
  99.0433 C5H7O2+ 1 99.0441 -7.5
  127.0755 C7H11O2+ 1 127.0754 1.15
  147.0809 C10H11O+ 1 147.0804 2.99
  175.1111 C12H15O+ 1 175.1117 -3.76
  176.1142 C4H18NO6+ 1 176.1129 7.74
  193.121 C12H17O2+ 1 193.1223 -6.63
  233.1174 C14H17O3+ 2 233.1172 0.97
  261.148 C16H21O3+ 2 261.1485 -1.89
  262.15 C16H22O3+ 2 262.1563 -24.31
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0341 43051.9 84
  99.0433 809.8 1
  127.0755 509009.7 999
  147.0809 1229.6 2
  175.1111 29487 57
  176.1142 1935.4 3
  193.121 645.1 1
  233.1174 1458.5 2
  261.148 22862.3 44
  262.15 1946.3 3
//