ACCESSION: MSBNK-Antwerp_Univ-AN121937
RECORD_TITLE: 2-(4-(2-(4-(2-(2-(methacryloyloxy)ethoxy)ethoxy)phenyl)propan-2-yl)phenoxy)ethyl methacrylate; 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 1219
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2-(4-(2-(4-(2-(2-(methacryloyloxy)ethoxy)ethoxy)phenyl)propan-2-yl)phenoxy)ethyl methacrylate
CH$NAME: 2-Propenoic acid, 2-methyl-, 2-[4-[1-methyl-1-[4-[2-[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethoxy]ethoxy]phenyl]ethyl]phenoxy]ethyl ester
CH$NAME: 2-[2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₃₆O₇
CH$EXACT_MASS: 496.2461
CH$SMILES: CC(C1=CC=C(OCCOCCOC(C(C)=C)=O)C=C1)(C)C2=CC=C(OCCOC(C(C)=C)=O)C=C2
CH$IUPAC: InChI=1S/C29H36O7/c1-21(2)27(30)35-18-16-32-15-17-33-25-11-7-23(8-12-25)29(5,6)24-9-13-26(14-10-24)34-19-20-36-28(31)22(3)4/h7-14H,1,3,15-20H2,2,4-6H3
CH$LINK: CAS 65133-66-6
CH$LINK: PUBCHEM CID:103247
CH$LINK: INCHIKEY NGFFKUHICVFZTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 93240
CH$LINK: COMPTOX DTXSID9070244

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 69-1432
AC$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 4.398 min

MS$FOCUSED_ION: BASE_PEAK 514.2899
MS$FOCUSED_ION: PRECURSOR_M/Z 514.2799
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 989382.84
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$SPLASH: splash10-03di-0920000000-f9d2ce946568046407cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0338 C4H5O+ 1 69.0335 5.04
  113.0605 C6H9O2+ 1 113.0597 7.16
  161.096 C11H13O+ 1 161.0961 -0.46
  205.1215 C13H17O2+ 1 205.1223 -4
  247.1344 C18H17N+ 2 247.1356 -4.46
  248.1349 C15H20O3+ 1 248.1407 -23.26
  291.1587 C17H23O4+ 2 291.1591 -1.34
  292.1613 C17H24O4+ 2 292.1669 -19.07
  411.2141 C25H31O5+ 3 411.2166 -5.99
  497.2555 C29H37O7+ 1 497.2534 4.29
  514.2794 C29H40NO7+ 1 514.2799 -1.02
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0338 4983.8 10
  113.0605 496905 999
  161.096 709 1
  205.1215 940.3 1
  247.1344 73358.3 147
  248.1349 6085.7 12
  291.1587 74228.6 149
  292.1613 5764.7 11
  411.2141 755.8 1
  497.2555 752.8 1
  514.2794 19020.1 38
//