Spectrum PM003727 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
578.14
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
PM003727
Pussa T, Floren J, Kuldkepp P, & Raal A
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
XCT
100%
ESI
negative
Vitis vinifera
[M-H]-
MS2
1.5007323939320785
0.7712238895822828
577
[M-H]-
234.22924090107264 ppm
-0.13515027199991891 Da