| SpectraBase Spectrum ID |
9BunDRqW0i9 |
| Name |
GM3 25:0;2O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1276.838358871 u |
| Formula |
C66H120N2O21 |
| InChI |
InChI=1S/C66H120N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-37-39-48(73)47(68-53(76)40-38-36-34-32-30-28-25-19-17-15-13-11-9-7-5-2)45-84-63-58(80)57(79)60(52(44-71)86-63)87-64-59(81)62(56(78)51(43-70)85-64)89-66(65(82)83)41-49(74)54(67-46(3)72)61(88-66)55(77)50(75)42-69/h13,15,17,19,47-52,54-64,69-71,73-75,77-81H,4-12,14,16,18,20-45H2,1-3H3,(H,67,72)(H,68,76)(H,82,83)/b15-13-,19-17- |
| InChIKey |
YILUOYYKPYJEMS-JBXYUQJJNA-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.CCCCCCCCCCCCCCCCCCCCCCC(O)%20.CCCCC/C=C\C=C/CCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
