Spectrum TY000186 for Apigenin-7-O-glucoside

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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
Natural Product; Flavonoid
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
KMOUJOKENFFTPU-QNDFHXLGSA-N
C21H20O10
432.10564683999996
O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4

Mass Spectral Metadata

NameValue
TY000186
2016.01.19 (Created 2010.10.14, modified 2011.05.06)
Toshimitsu HAYASHI, Ken TANAKA
CC BY-SA
432.10565
LCMS-IT-TOF
LC-ESI-ITTOF
MS2
200 C
+4.50 kV
0.1 sec/scan (m/z = 200-2000)
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
0.2 ml/min
11.953550 min
5 mM ammonium acetate
CH3CN
positive
0.7885038802270405
0.34244288414190627
433.3101
[M+H]+
453.44698865780856 ppm
0.19648316000001387 Da