Name | Value |
---|---|
Natural Product; Anthraquinone | |
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 | |
IPQVTOJGNYVQEO-KGFNBKMBSA-N | |
C42H38O20 | |
862.1956436160001 | |
O=C(O)C1=CC(O)=C2C(=O)C=3C(OC4OC(CO)C(O)C(O)C4O)=CC=CC3C(C2=C1)C5C=6C=CC=C(OC7OC(CO)C(O)C(O)C7O)C6C(=O)C8=C(O)C=C(C=C85)C(=O)O |
Name | Value |
---|---|
TY000201 | |
2016.01.19 (Created 2010.10.14, modified 2013.08.28) | |
Ken TANAKA | |
CC BY-SA | |
862.19564 | |
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 | |
3.443600 min | |
5 mM ammonium acetate | |
CH3CN | |
positive | |
1.9995924802814204 | |
0.587908391045575 | |
880.2274 | |
[M+NH4]+ | |
7.752105876428489 ppm | |
-0.00682361600013337 Da |