ACCESSION: MSBNK-Athens_Univ-AU581052
RECORD_TITLE: Bisphenol A diglycidyl 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.814 min
AC$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 358.2008
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$SPLASH: splash10-000l-0900000000-76e10f9b8a6ca8681675
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0542 C9H7+ 1 115.0542 -0.67
117.069 C9H9+ 1 117.0699 -7.19
118.0765 C9H10+ 1 118.0777 -10.01
119.048 C8H7O+ 1 119.0491 -9.48
119.0852 C9H11+ 1 119.0855 -2.41
121.0283 C7H5O2+ 1 121.0284 -1.22
121.0635 C8H9O+ 1 121.0648 -11.01
128.0612 C10H8+ 1 128.0621 -6.36
129.069 C10H9+ 1 129.0699 -6.84
131.049 C9H7O+ 1 131.0491 -1.37
131.0833 C10H11+ 1 131.0855 -17.35
133.0636 C9H9O+ 1 133.0648 -8.9
133.0999 C10H13+ 1 133.1012 -9.82
135.0796 C9H11O+ 1 135.0804 -6.05
137.0869 C8H11NO+ 1 137.0835 24.49
143.084 C11H11+ 1 143.0855 -10.89
145.063 C10H9O+ 1 145.0648 -12.03
146.0702 C10H10O+ 1 146.0726 -16.88
147.042 C9H7O2+ 1 147.0441 -14.01
147.0789 C10H11O+ 1 147.0804 -10.22
158.072 C11H10O+ 1 158.0726 -3.97
161.0949 C11H13O+ 1 161.0961 -7.14
173.0938 C12H13O+ 1 173.0961 -13.16
177.0523 C10H9O3+ 1 177.0546 -12.89
191.1058 C12H15O2+ 1 191.1067 -4.54
193.1116 C11H15NO2+ 1 193.1097 9.92
222.1034 C16H14O+ 1 222.1039 -2.35
223.1116 C16H15O+ 1 223.1117 -0.54
226.0992 C15H14O2+ 1 226.0988 1.64
239.1058 C16H15O2+ 1 239.1067 -3.48
252.1137 C17H16O2+ 1 252.1145 -3.24
254.0935 C16H14O3+ 2 254.0937 -1
284.1034 C17H16O4+ 2 284.1043 -3.27
285.107 C17H17O4+ 1 285.1121 -17.88
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
115.0542 2124 23
117.069 1464 16
118.0765 908 9
119.048 604 6
119.0852 1100 12
121.0283 472 5
121.0635 844 9
128.0612 896 9
129.069 572 6
131.049 496 5
131.0833 760 8
133.0636 5620 61
133.0999 2016 22
135.0796 91048 999
137.0869 480 5
143.084 504 5
145.063 1640 17
146.0702 796 8
147.042 1144 12
147.0789 2632 28
158.072 456 5
161.0949 39124 429
173.0938 896 9
177.0523 632 6
191.1058 81768 897
193.1116 908 9
222.1034 2376 26
223.1116 568 6
226.0992 576 6
239.1058 720 7
252.1137 2568 28
254.0935 1952 21
284.1034 1236 13
285.107 528 5
//
