ACCESSION: MSBNK-Athens_Univ-AU581350
RECORD_TITLE: Bisphenol A bis(3-chloro-2-hydroxypropyl) 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 5813

CH$NAME: Bisphenol A bis(3-chloro-2-hydroxypropyl) ether
CH$NAME: 1-chloro-3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₆Cl₂O₄
CH$EXACT_MASS: 412.1208
CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CCl)O)C2=CC=C(C=C2)OCC(CCl)O
CH$IUPAC: InChI=1S/C21H26Cl2O4/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,24-25H,11-14H2,1-2H3
CH$LINK: CAS 4809-35-2
CH$LINK: PUBCHEM CID:3479589
CH$LINK: INCHIKEY PTCFDJRJOGPUFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2720615

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 11.374 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$FOCUSED_ION: BASE_PEAK 430.1546
MS$FOCUSED_ION: PRECURSOR_M/Z 430.1557
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$SPLASH: splash10-004i-0090000000-eb666abf96d015452aaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0841 C6H13O3+ 2 133.0859 -13.78
  135.0792 Cl2H19NO2+ 4 135.0787 3.14
  177.1095 C8H17O4+ 2 177.1121 -14.84
  221.1382 C7H24ClNO4+ 3 221.1388 -2.83
  227.0828 C12H16ClO2+ 4 227.0833 -2.42
  228.0867 C6H22Cl2O4+ 3 228.089 -9.86
  229.0795 C15H14Cl+ 3 229.0779 7.16
  230.0809 C13H12NO3+ 3 230.0812 -1.33
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  133.0841 1196 51
  135.0792 788 33
  177.1095 1004 43
  221.1382 412 17
  227.0828 23160 999
  228.0867 2856 123
  229.0795 5972 257
  230.0809 444 19
//