ACCESSION: MSBNK-Antwerp_Univ-AN121537
RECORD_TITLE: 2,2`-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane); 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 1215
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2,2`-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane)
CH$NAME: Bisphenol A diglycidyl ether
CH$NAME: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₄O₄
CH$EXACT_MASS: 340.1675
CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
CH$IUPAC: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
CH$LINK: CAS 1675-54-3
CH$LINK: CHEBI 34578
CH$LINK: KEGG C14348
CH$LINK: PUBCHEM CID:2286
CH$LINK: INCHIKEY LCFVJGUPQDGYKZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2199
CH$LINK: COMPTOX DTXSID6024624

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1314
AC$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 3.576 min

MS$FOCUSED_ION: BASE_PEAK 358.2011
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 103157.22
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$SPLASH: splash10-0006-0900000000-5f744a713ffe735dd14f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0609 C3H8NO+ 1 74.06 11.55
  105.0686 C8H9+ 1 105.0699 -12.6
  107.05 C7H7O+ 1 107.0491 8.09
  107.0833 C8H11+ 1 107.0855 -20.73
  121.0643 C8H9O+ 1 121.0648 -4.32
  133.0639 C9H9O+ 1 133.0648 -6.7
  135.0803 C9H11O+ 1 135.0804 -1.13
  143.0855 C11H11+ 1 143.0855 0.13
  147.0825 C10H11O+ 1 147.0804 13.73
  161.0952 C11H13O+ 1 161.0961 -5.38
  173.0955 C12H13O+ 1 173.0961 -3.21
  191.1078 C12H15O2+ 1 191.1067 5.76
  203.1064 C13H15O2+ 1 203.1067 -1.41
  227.1452 C16H19O+ 1 227.143 9.41
  281.1528 C19H21O2+ 1 281.1536 -2.74
  311.1623 C20H23O3+ 1 311.1642 -5.91
  323.1612 C21H23O3+ 1 323.1642 -9.24
  358.1994 C21H28NO4+ 1 358.2013 -5.28
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  74.0609 527.4 8
  105.0686 355.3 6
  107.05 803.5 13
  107.0833 211.3 3
  121.0643 218.1 3
  133.0639 399.2 6
  135.0803 4443.7 75
  143.0855 290.8 4
  147.0825 203.6 3
  161.0952 13890.6 236
  173.0955 528.1 8
  191.1078 58695.3 999
  203.1064 329.4 5
  227.1452 223.4 3
  281.1528 1310 22
  311.1623 1108 18
  323.1612 326.8 5
  358.1994 6671.3 113
//