Spectrum VF-NPL-LTQ006627 for Auraptene

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
NP_C2_254_p7_C02_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.2772920670125116
0.6142476436152547
299.05009529807353
M+H
383.77939927438007 ppm
-0.11476926592644077 Da