ACCESSION: MSBNK-Athens_Univ-AU581053
RECORD_TITLE: Bisphenol A diglycidyl 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 5810
CH$NAME: Bisphenol A diglycidyl ether
CH$NAME: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H24O4
CH$EXACT_MASS: 340.1675
CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
CH$IUPAC: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
CH$LINK: CAS
1675-54-3
CH$LINK: CHEBI
34578
CH$LINK: KEGG
C14348
CH$LINK: PUBCHEM
CID:2286
CH$LINK: INCHIKEY
LCFVJGUPQDGYKZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2199
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.849 min
AC$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 358.2017
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2024
MS$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$SPLASH: splash10-000i-0900000000-18ebd517e68372b36def
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0489 C7H7O+ 1 107.0491 -2.39
115.054 C9H7+ 1 115.0542 -1.85
117.0695 C9H9+ 1 117.0699 -3.53
118.0764 C9H10+ 1 118.0777 -10.62
119.048 C8H7O+ 1 119.0491 -10
119.0855 C9H11+ 1 119.0855 -0.32
121.0626 C8H9O+ 1 121.0648 -18.1
128.0635 C10H8+ 1 128.0621 11.01
131.0469 C9H7O+ 1 131.0491 -16.92
133.0641 C9H9O+ 1 133.0648 -5
133.1006 C10H13+ 1 133.1012 -4.28
135.0796 C9H11O+ 1 135.0804 -5.99
137.0851 C8H11NO+ 1 137.0835 11.49
143.0864 C11H11+ 1 143.0855 6.08
145.0642 C10H9O+ 1 145.0648 -3.93
146.0718 C10H10O+ 1 146.0726 -5.9
147.0792 C10H11O+ 1 147.0804 -8.18
161.0948 C11H13O+ 1 161.0961 -7.91
165.0666 C13H9+ 1 165.0699 -20.13
166.0755 C13H10+ 1 166.0777 -13.38
167.085 C13H11+ 1 167.0855 -2.95
178.0777 C14H10+ 1 178.0777 -0.21
179.0854 C14H11+ 1 179.0855 -0.67
181.0642 C13H9O+ 1 181.0648 -3.19
181.0999 C14H13+ 1 181.1012 -7.11
183.0782 C13H11O+ 1 183.0804 -12.08
191.1057 C12H15O2+ 1 191.1067 -5.16
195.0795 C14H11O+ 1 195.0804 -4.67
196.0864 C14H12O+ 1 196.0883 -9.41
199.0752 C13H11O2+ 1 199.0754 -0.81
213.0886 C14H13O2+ 1 213.091 -11.3
222.1029 C16H14O+ 1 222.1039 -4.41
223.104 C15H13NO+ 1 223.0992 21.58
228.0777 C14H12O3+ 2 228.0781 -1.73
239.1071 C16H15O2+ 1 239.1067 1.89
252.1137 C17H16O2+ 1 252.1145 -3.02
253.1183 C17H17O2+ 1 253.1223 -15.73
254.0948 C16H14O3+ 2 254.0937 3.96
255.0959 C16H15O3+ 1 255.1016 -22.1
284.1063 C20H14NO+ 2 284.107 -2.27
285.1065 C17H17O4+ 2 285.1121 -19.6
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
107.0489 532 13
115.054 2496 63
117.0695 1504 38
118.0764 348 8
119.048 992 25
119.0855 384 9
121.0626 676 17
128.0635 860 21
131.0469 384 9
133.0641 4524 114
133.1006 844 21
135.0796 39516 999
137.0851 508 12
143.0864 428 10
145.0642 752 19
146.0718 400 10
147.0792 532 13
161.0948 11024 278
165.0666 308 7
166.0755 308 7
167.085 432 10
178.0777 368 9
179.0854 840 21
181.0642 600 15
181.0999 316 7
183.0782 316 7
191.1057 9604 242
195.0795 420 10
196.0864 1040 26
199.0752 352 8
213.0886 372 9
222.1029 1652 41
223.104 392 9
228.0777 760 19
239.1071 484 12
252.1137 1312 33
253.1183 300 7
254.0948 1356 34
255.0959 352 8
284.1063 1224 30
285.1065 392 9
//
