Spectrum AU581251 for Bisphenol A (2,3-dihydroxypropyl) glycidyl ether

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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
NBLIPZBCGXIEFO-UHFFFAOYSA-N
C21H26O5
358.178023932
OCC(O)COC1=CC=C(C=C1)C(C2=CC=C(OCC3OC3)C=C2)(C)C

Mass Spectral Metadata

NameValue
AU581251
2019.11.23
Varvara Nikolopoulou, Anthi Panara, Maria Christina Nika, Nikolaos S. Thomaidis, University of Athens
CC BY
Copyright (C) 2019 Department of Chemistry, University of Athens
358.178
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
30 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
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
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
9.517 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 2.13.0
positive
1.3235881009265895
0.6023909046799516
376.2129
[M+NH4]+
9.845308334742445 ppm
-0.003703932000007626 Da