Spectrum VF-NPL-LTQ002004 for methyl chlorogenate

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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/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
C17H20O9
368.11073222
O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2
MZNIJRAPCCELQX-AWOKGZDASA-N

Mass Spectral Metadata

NameValue
35
MX_C2_339_p02_B09_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.4443040804154287
0.6409952934620702
367.1423645019531
M-H
105.97600744307405 ppm
0.03890828195312679 Da