Spectrum MetaboBASE0938 for Procyanidin B2

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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/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
XFZJEEAOWLFHDH-NFJBMHMQSA-N
C30H26O12
578.142426272
OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2C=4C(O)=CC(O)=C5C4OC(C6=CC=C(O)C(O)=C6)C(O)C5)C1

Mass Spectral Metadata

NameValue
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LC-ESI-TOF
impact HD
ESI
negative
MS2
5
Nitrogen
50
0.018
2014-08-20 00:14:06+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
152.4
C:\Data\Confirmed standards 19_Aug_2014\Procyanidin B2 vial 376_1-E,8_01_662.d
3.4389357650061987
0.9260452478732044
577.14
[M-H]-
8.403035658709229 ppm
0.004849728000067444 Da