ACCESSION: MSBNK-Athens_Univ-AU581050
RECORD_TITLE: Bisphenol A diglycidyl ether; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+NH4]+
DATE: 2019.11.23
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Maria Christina Nika, Nikolaos S. Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 5810

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

AC$INSTRUMENT: Bruker maXis Impact
AC$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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.822 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 358.2013
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2024
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.13.0

PK$SPLASH: splash10-0006-0900000000-8479b408675d3a71eb15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.079 C9H11O+ 1 135.0804 -10.6
  161.0947 C11H13O+ 1 161.0961 -8.71
  173.0947 C12H13O+ 1 173.0961 -8.09
  191.1056 C12H15O2+ 1 191.1067 -5.49
  193.1114 C11H15NO2+ 1 193.1097 8.7
  281.1525 C19H21O2+ 1 281.1536 -3.86
  282.1562 C19H22O2+ 1 282.1614 -18.49
  358.2008 C21H28NO4+ 1 358.2013 -1.43
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  135.079 26460 43
  161.0947 102152 167
  173.0947 5676 9
  191.1056 608372 999
  193.1114 5776 9
  281.1525 12884 21
  282.1562 3072 5
  358.2008 11512 18
//