ACCESSION: MSBNK-Antwerp_Univ-AN121639
RECORD_TITLE: 2,2`-{Methylenebis[(4,1-phenylene)oxymethylene]}bis(oxirane); 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 1216
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2,2`-{Methylenebis[(4,1-phenylene)oxymethylene]}bis(oxirane)
CH$NAME: Bis(4-glycidyloxyphenyl)methane
CH$NAME: 2-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀O₄
CH$EXACT_MASS: 312.1362
CH$SMILES: C1C(O1)COC2=CC=C(C=C2)CC3=CC=C(C=C3)OCC4CO4
CH$IUPAC: InChI=1S/C19H20O4/c1-5-16(20-10-18-12-22-18)6-2-14(1)9-15-3-7-17(8-4-15)21-11-19-13-23-19/h1-8,18-19H,9-13H2
CH$LINK: CAS 2095-03-6
CH$LINK: CHEBI 142451
CH$LINK: PUBCHEM CID:91511
CH$LINK: INCHIKEY XUCHXOAWJMEFLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82632
CH$LINK: COMPTOX DTXSID4044872

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1457
AC$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 3.399 min

MS$FOCUSED_ION: BASE_PEAK 330.1701
MS$FOCUSED_ION: PRECURSOR_M/Z 330.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 104187.49
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$SPLASH: splash10-004i-0910000000-9a93e625b47054a33b13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0522 C10H7+ 1 127.0542 -16.3
  128.0594 C10H8+ 1 128.0621 -20.46
  135.0409 C8H7O2+ 1 135.0441 -23.34
  171.1001 C9H15O3+ 2 171.1016 -8.75
  182.0685 C13H10O+ 1 182.0726 -22.66
  223.0666 C14H9NO2+ 1 223.0628 17.33
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  127.0522 471.4 576
  128.0594 817.5 999
  135.0409 286.9 350
  171.1001 206.5 252
  182.0685 256 312
  223.0666 298.8 365
//