ACCESSION: MSBNK-Athens_Univ-AU581250
RECORD_TITLE: Bisphenol A (2,3-dihydroxypropyl) glycidyl 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 5812

CH$NAME: Bisphenol A (2,3-dihydroxypropyl) glycidyl ether
CH$NAME: 3-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol
CH$NAME: 3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₆O₅
CH$EXACT_MASS: 358.178
CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(CO)O
CH$IUPAC: InChI=1S/C21H26O5/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,22-23H,11-14H2,1-2H3
CH$LINK: CAS 76002-91-0
CH$LINK: PUBCHEM CID:150694
CH$LINK: INCHIKEY NBLIPZBCGXIEFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 132821

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 9.517 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$FOCUSED_ION: BASE_PEAK 376.212
MS$FOCUSED_ION: PRECURSOR_M/Z 376.2129
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$SPLASH: splash10-0a4l-0970000000-20c3244bc4bf46ed367d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0793 C9H11O+ 1 135.0804 -8.71
  161.0947 C11H13O+ 1 161.0961 -8.92
  173.0954 C12H13O+ 1 173.0961 -4.12
  191.1058 C12H15O2+ 1 191.1067 -4.65
  193.1108 C11H15NO2+ 2 193.1097 5.58
  209.1165 C12H17O3+ 2 209.1172 -3.5
  210.1198 C12H18O3+ 1 210.125 -24.89
  211.1219 C11H17NO3+ 1 211.1203 7.52
  232.0743 C13H12O4+ 2 232.073 5.36
  250.0855 C16H12NO2+ 2 250.0863 -3.13
  329.1742 C20H25O4+ 1 329.1747 -1.6
  341.1774 C21H25O4+ 1 341.1747 7.93
  376.211 C21H30NO5+ 1 376.2118 -2.38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  135.0793 32776 215
  161.0947 19936 131
  173.0954 8292 54
  191.1058 149552 985
  193.1108 1292 8
  209.1165 151656 999
  210.1198 20576 135
  211.1219 1796 11
  232.0743 764 5
  250.0855 1736 11
  329.1742 1052 6
  341.1774 928 6
  376.211 2688 17
//