ACCESSION: MSBNK-Antwerp_Univ-AN121738
RECORD_TITLE: 2,2-Bis(4-hydroxyphenyl)propane dimethacrylate; 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 1217
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2,2-Bis(4-hydroxyphenyl)propane dimethacrylate
CH$NAME: Bisphenol A dimethacrylate
CH$NAME: [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₂₄O₄
CH$EXACT_MASS: 364.1675
CH$SMILES: CC(=C)C(=O)Oc1ccc(cc1)C(C)(C)c2ccc(OC(=O)C(C)=C)cc2
CH$IUPAC: InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3
CH$LINK: CAS 3253-39-2
CH$LINK: CHEBI 34579
CH$LINK: KEGG C14345
CH$LINK: PUBCHEM CID:76739
CH$LINK: INCHIKEY QUZSUMLPWDHKCJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 69197
CH$LINK: COMPTOX DTXSID80863135

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1475
AC$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 4.407 min

MS$FOCUSED_ION: BASE_PEAK 382.2017
MS$FOCUSED_ION: PRECURSOR_M/Z 382.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 136586.6
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$SPLASH: splash10-0gb9-9070000000-3b810910adedcdd0f3a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0342 C4H5O+ 1 69.0335 9.91
  203.1063 C13H15O2+ 1 203.1067 -1.7
  210.1478 C12H20NO2+ 1 210.1489 -4.88
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  69.0342 67178.8 999
  203.1063 57424.9 853
  210.1478 423.7 6
//