Name | Value |
---|---|
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 | |
VVIAGPKUTFNRDU-ABLWVSNPSA-N | |
C20H23N7O7 | |
473.16589607599997 | |
O=CN1C=2C(O)=NC(=N)NC2NCC1CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O |
Name | Value |
---|---|
ESI | |
5.94 | |
40 | |
C20H23N7O7 | |
Centroid | |
Isabel Meister, Romanas Chaleckis | |
Agilent 6550 iFunnel | |
LC-ESI-QTOF | |
CC-BY | |
MS2 | |
DDA | |
Merck SeQuant ZIC HILIC (2.1 x 100 mm, 3.5 µm particle size) with Merck SeQuant ZIC HILIC Guard column (2.1 mm x 2 mm, 3.5 µm particle size) | |
5/95 at 0-1.5 min, 60/40 at 12-14 min, 75/25 at 14.2-17 min; 5/95 at 18-25 min | |
0.3ml/min | |
water with 0.1% formic acid (pH2.7) | |
acetonitrile with 0.1% formic acid | |
POS_2020-06-11_V01_RCH_LC02_tDDA_ChemSTD_Meister2020_OPEN.msp | |
positive | |
2.3018320034456905 | |
0.7151043186140742 | |
474.173187255859 | |
[M+H]+ | |
1.4315869375046002 ppm | |
-6.788201409904104E-4 Da |