ACCESSION: MSBNK-Athens_Univ-AU581253
RECORD_TITLE: Bisphenol A (2,3-dihydroxypropyl) 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.494 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$FOCUSED_ION: BASE_PEAK 376.2123
MS$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: splash10-000i-0900000000-1788744261e24001f8a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0492 C7H7O+ 1 107.0491 0.78
115.0538 C9H7+ 1 115.0542 -3.69
116.0568 CH10NO5+ 1 116.0553 12.82
117.0695 C9H9+ 1 117.0699 -3.57
119.0469 C8H7O+ 1 119.0491 -18.47
119.0844 C9H11+ 1 119.0855 -9.58
128.0612 C10H8+ 1 128.0621 -6.61
129.0713 C10H9+ 1 129.0699 10.69
131.0487 C9H7O+ 1 131.0491 -3.22
133.0631 C9H9O+ 1 133.0648 -12.92
133.0993 C10H13+ 1 133.1012 -14.46
135.0796 C9H11O+ 1 135.0804 -5.93
137.0862 C8H11NO+ 1 137.0835 19.69
145.0636 C10H9O+ 1 145.0648 -8.32
147.0798 C10H11O+ 1 147.0804 -4.08
155.0831 C12H11+ 1 155.0855 -15.47
161.0953 C11H13O+ 1 161.0961 -5.06
173.0969 C12H13O+ 1 173.0961 4.87
191.1059 C12H15O2+ 1 191.1067 -3.76
196.0885 C14H12O+ 1 196.0883 1.22
203.0743 C15H9N+ 3 203.073 6.74
204.0774 C12H12O3+ 2 204.0781 -3.47
209.1173 C12H17O3+ 2 209.1172 0.49
228.0759 C14H12O3+ 2 228.0781 -9.74
232.0762 C16H10NO+ 2 232.0757 2.27
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
107.0492 380 6
115.0538 916 16
116.0568 388 7
117.0695 864 15
119.0469 380 6
119.0844 520 9
128.0612 448 8
129.0713 460 8
131.0487 316 5
133.0631 1804 33
133.0993 412 7
135.0796 54460 999
137.0862 548 10
145.0636 1048 19
147.0798 820 15
155.0831 376 6
161.0953 5876 107
173.0969 1008 18
191.1059 11328 207
196.0885 636 11
203.0743 328 6
204.0774 428 7
209.1173 492 9
228.0759 684 12
232.0762 364 6
//
