ACCESSION: MSBNK-Athens_Univ-AU581149
RECORD_TITLE: Bisphenol A (3-chloro-2-hydroxypropyl) glycidyl ether; LC-ESI-QTOF; MS2; CE: 10 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 5811

CH$NAME: Bisphenol A (3-chloro-2-hydroxypropyl) glycidyl ether
CH$NAME: Bisphenol A (3-chloro-2-hydroxypropyl)glycidyl ether
CH$NAME: 1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₅ClO₄
CH$EXACT_MASS: 376.1441
CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(CCl)O
CH$IUPAC: InChI=1S/C21H25ClO4/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/h3-10,17,20,23H,11-14H2,1-2H3
CH$LINK: CAS 13836-48-1
CH$LINK: PUBCHEM CID:4169196
CH$LINK: INCHIKEY HLLOKZYCSSQYEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3380692

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.131 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$FOCUSED_ION: BASE_PEAK 394.1783
MS$FOCUSED_ION: PRECURSOR_M/Z 394.1791
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$SPLASH: splash10-0006-0139000000-061e54d7f98fa0e81bc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0946 C5H18ClO3+ 3 161.0939 4.55
  173.0945 C6H18ClO3+ 3 173.0939 3.68
  191.1054 C6H20ClO4+ 3 191.1045 4.87
  192.1094 C6H21ClO4+ 1 192.1123 -15.26
  227.0828 C12H16ClO2+ 2 227.0833 -2.2
  228.0858 C17H10N+ 2 228.0808 21.86
  229.08 C15H14Cl+ 1 229.0779 9.37
  347.1399 C20H24ClO3+ 1 347.1408 -2.78
  349.1388 C19H24ClNO3+ 2 349.1439 -14.64
  394.1788 C21H29ClNO4+ 1 394.178 2.19
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  161.0946 4460 17
  173.0945 1732 6
  191.1054 20416 80
  192.1094 2228 8
  227.0828 71632 281
  228.0858 8172 32
  229.08 18652 73
  347.1399 2320 9
  349.1388 1456 5
  394.1788 254100 999
//