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MassBank Record: MSBNK-Antwerp_Univ-AN121538

2,2`-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane); LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN121538
RECORD_TITLE: 2,2`-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane); 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1442
AC$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 89293.38
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$SPLASH: splash10-0006-0900000000-d64c39cf7be79854d8f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O+ 1 57.0335 18.66
  59.05 C3H7O+ 1 59.0491 15.23
  91.0555 C7H7+ 1 91.0542 13.93
  95.0493 C6H7O+ 1 95.0491 1.17
  105.0698 C8H9+ 1 105.0699 -0.48
  107.0493 C7H7O+ 1 107.0491 1.86
  107.0852 C8H11+ 1 107.0855 -3.21
  109.0655 C7H9O+ 1 109.0648 6.44
  111.0427 C6H7O2+ 1 111.0441 -12.13
  117.0706 C9H9+ 1 117.0699 5.9
  119.0869 C9H11+ 1 119.0855 11.73
  131.085 C10H11+ 1 131.0855 -3.71
  132.0953 C10H12+ 1 132.0934 14.82
  133.0993 C10H13+ 1 133.1012 -14.07
  135.0802 C9H11O+ 1 135.0804 -1.68
  145.0642 C10H9O+ 1 145.0648 -4.18
  147.0442 C9H7O2+ 1 147.0441 1.28
  147.0786 C10H11O+ 1 147.0804 -12.24
  159.0819 C11H11O+ 1 159.0804 9.3
  161.0954 C11H13O+ 1 161.0961 -4.13
  173.0931 C12H13O+ 1 173.0961 -17.08
  191.106 C12H15O2+ 1 191.1067 -3.4
  220.1226 C17H16+ 1 220.1247 -9.48
  222.1001 C16H14O+ 1 222.1039 -17.29
  249.1266 C18H17O+ 1 249.1274 -3.09
  252.1146 C17H16O2+ 1 252.1145 0.56
  281.1539 C19H21O2+ 1 281.1536 0.98
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0346 1264.6 31
  59.05 295.3 7
  91.0555 396.1 9
  95.0493 213 5
  105.0698 647 16
  107.0493 2369.1 59
  107.0852 266.8 6
  109.0655 288.1 7
  111.0427 227.3 5
  117.0706 289 7
  119.0869 397.8 9
  131.085 245.4 6
  132.0953 202.9 5
  133.0993 630 15
  135.0802 16378.6 409
  145.0642 489.5 12
  147.0442 561.9 14
  147.0786 373.1 9
  159.0819 374.3 9
  161.0954 10922.2 272
  173.0931 919 22
  191.106 39991.8 999
  220.1226 360.4 9
  222.1001 321.1 8
  249.1266 202 5
  252.1146 206.1 5
  281.1539 347.2 8
//

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