ACCESSION: MSBNK-Athens_Univ-AU581252
RECORD_TITLE: Bisphenol A (2,3-dihydroxypropyl) glycidyl ether; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.509 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: splash10-000l-0900000000-08f27223ea52137ecd17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0692 C9H9+ 1 117.0699 -5.51
133.0637 C9H9O+ 1 133.0648 -8.24
133.1011 C10H13+ 1 133.1012 -0.83
135.0797 C9H11O+ 1 135.0804 -5.69
137.0862 C8H11NO+ 1 137.0835 19.77
145.0645 C10H9O+ 1 145.0648 -2.2
147.079 C10H11O+ 1 147.0804 -9.85
161.0948 C11H13O+ 1 161.0961 -7.76
173.0949 C12H13O+ 1 173.0961 -7.06
191.1057 C12H15O2+ 1 191.1067 -4.83
193.1102 C11H15NO2+ 2 193.1097 2.58
204.0789 C12H12O3+ 2 204.0781 3.78
209.1161 C12H17O3+ 2 209.1172 -5.44
210.1201 C12H18O3+ 1 210.125 -23.68
232.0751 C16H10NO+ 2 232.0757 -2.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
117.0692 736 8
133.0637 1672 19
133.1011 460 5
135.0797 84680 999
137.0862 692 8
145.0645 1040 12
147.079 1344 15
161.0948 12392 146
173.0949 2136 25
191.1057 55928 659
193.1102 684 8
204.0789 428 5
209.1161 6448 76
210.1201 916 10
232.0751 940 11
//