ACCESSION: MSBNK-Athens_Univ-AU581153
RECORD_TITLE: Bisphenol A (3-chloro-2-hydroxypropyl) glycidyl ether; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.100 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$FOCUSED_ION: BASE_PEAK 394.178
MS$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: splash10-000i-0900000000-20b006ff59c7a76cdd52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0532 C9H7+ 2 115.0542 -8.79
117.0695 C9H9+ 2 117.0699 -3.18
133.0641 C9H9O+ 3 133.0648 -5.19
133.1007 C10H13+ 2 133.1012 -3.85
135.0794 C9H11O+ 3 135.0804 -8.08
136.0831 C3H17ClO3+ 1 136.0861 -22.15
146.0717 C10H10O+ 3 146.0726 -6.16
147.078 C4H16ClO3+ 3 147.0782 -1.5
149.0233 C8H5O3+ 3 149.0233 -0.29
161.0947 C5H18ClO3+ 3 161.0939 4.81
191.106 C12H15O2+ 3 191.1067 -3.46
192.1095 C6H21ClO4+ 1 192.1123 -14.49
196.0885 C11H15ClN+ 3 196.0888 -1.12
227.0825 C12H16ClO2+ 2 227.0833 -3.85
229.0799 C15H14Cl+ 1 229.0779 9.08
288.0954 C17H17ClO2+ 3 288.0912 14.62
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
115.0532 588 16
117.0695 368 10
133.0641 1740 49
133.1007 404 11
135.0794 35068 999
136.0831 4304 122
146.0717 468 13
147.078 380 10
149.0233 380 10
161.0947 5236 149
191.106 4784 136
192.1095 1000 28
196.0885 336 9
227.0825 1456 41
229.0799 684 19
288.0954 348 9
//
