| SpectraBase Spectrum ID |
BRJLogkC8C9 |
| Name |
GM3 14:0;2O/26:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1234.791408678 u |
| Formula |
C63H114N2O21 |
| InChI |
InChI=1S/C63H114N2O21/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h19-20,22-23,44-49,51-61,66-68,70-72,74-78H,4-18,21,24-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b20-19-,23-22- |
| InChIKey |
IHNCMRDXGYHVTD-XUQDTYRNNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(OCC%20%30)OC3CO)C2O)(OC1C(O)C(O)CO)C(O)=O.CCCCCCCCCCCC(O)%20.CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
