Spectrum AU267102 for Diphenhydramine

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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/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
ZZVUWRFHKOJYTH-UHFFFAOYSA-N
C17H21NO
255.162314292
O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2

Mass Spectral Metadata

NameValue
CC BY
AU267102
2019.05.30
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
Copyright (C) 2019 Department of Chemistry, University of Athens
255.1623143
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
20 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
6.443 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 2.10.1
positive
0.8276772194610995
0.4253419510982634
256.1696
[M+H]+
2.6712459244184172 ppm
-6.842919999598962E-4 Da