Spectrum BML00203 for Capensine

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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/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3
QJZRVRVZRIXGMR-UHFFFAOYSA-N
C15H16O5
276.099773612
O=C1OC=2C(O)=C(OCC=C(C)C)C(OC)=CC2C=C1

Mass Spectral Metadata

NameValue
BML00203
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 1.051
276.099774
Agilent 1200 RRLC; Agilent 6520 QTOF
LC-ESI-QTOF
MS2
10 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
7.753
water with 0.2% acetic acid
methanol with 0.2% acetic acid
negative
0.9685668914517129
0.3776163800794407
275.0925
[M-H]-
0.008680716429641612 ppm
2.3879999844211852E-6 Da