Spectrum BML00719 for Bergapten

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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/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
BGEBZHIAGXMEMV-UHFFFAOYSA-N
C12H8O4
216.042258736
O=C1OC=2C=C3OC=CC3=C(OC)C2C=C1

Mass Spectral Metadata

NameValue
BML00719
2016.01.19 (Created 2012.10.26)
Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
CC BY-SA
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.995
216.042259
Agilent 1200 RRLC; Agilent 6520 QTOF
LC-ESI-QTOF
MS2
40 ev
N2
m/z 100-1000
Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
60 C
linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
0.6 ml/min
7.327
water with 0.2% acetic acid
methanol with 0.2% acetic acid
positive
2.2844276735724205
0.7625606913338376
217.0496
[M+H]+
2.8967388099776348 ppm
-6.287360000101216E-4 Da