Spectrum VF-NPL-LTQ001915 for aurapten

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
C19H22O3
298.15689456399997
O=C1OC=2C=C(OCC=C(C)CCC=C(C)C)C=CC2C=C1
RSDDHGSKLOSQFK-RVDMUPIBSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_254_p02_H03_POS_iTree_170317142437.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
337.13972086301993
M+K
342.50992640214554 ppm
-0.11547370098003285 Da