Spectrum MoNA001207 for Pseudobaptigenin

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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/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
KNJNBKINYHZUGC-UHFFFAOYSA-N
C16H10O5
282.05282342
O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC=4OCOC4C3

Mass Spectral Metadata

NameValue
QTFO SYNAPT, Waters
YMC AQ 2.0 x 100mm 3um
0.1% formic acid
MeCN
10-95%B over 30 min
0.2 mL/min
30 C
Argon
25 eV
15.5min
License CC-BY-NC-SA 4.0 International
Copyright (C) 2018 UIC/NIH Center for Botanical Dietary Supplements Research
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Dejan Nikolic, UIC/NIH Center for Botanical Dietary Supplements Research
negative
2.386414314156849
0.613187180126325
281.0465
[M-H]-
3.3894035328289505 ppm
9.525799999892115E-4 Da