ACCESSION: MSBNK-Antwerp_Univ-AN121939
RECORD_TITLE: 2-(4-(2-(4-(2-(2-(methacryloyloxy)ethoxy)ethoxy)phenyl)propan-2-yl)phenoxy)ethyl methacrylate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1422
AC$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 749388.44
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$SPLASH: splash10-03di-1900000000-859e6fc46d2d2830fc4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0344 C4H5O+ 1 69.0335 13.78
  95.0486 C6H7O+ 1 95.0491 -5.51
  105.0699 C8H9+ 1 105.0699 0.21
  107.0498 C7H7O+ 1 107.0491 6.09
  113.0603 C6H9O2+ 1 113.0597 5.6
  115.0534 C9H7+ 1 115.0542 -6.76
  133.0656 C9H9O+ 1 133.0648 6.38
  133.1005 C10H13+ 1 133.1012 -5.19
  135.08 C9H11O+ 1 135.0804 -3.43
  161.0965 C11H13O+ 1 161.0961 2.81
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0344 65909.9 159
  95.0486 478.6 1
  105.0699 423.9 1
  107.0498 2017 4
  113.0603 412965.9 999
  115.0534 500.4 1
  133.0656 2029.9 4
  133.1005 941.2 2
  135.08 8813 21
  161.0965 2676.2 6
//