| SpectraBase Spectrum ID |
8kdRALwHYHW |
| Name |
GM3 22:1;2O/22:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1288.838358871 u |
| Formula |
C67H120N2O21 |
| InChI |
InChI=1S/C67H120N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-54(77)69-48(49(74)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2)46-85-64-59(81)58(80)61(53(45-72)87-64)88-65-60(82)63(57(79)52(44-71)86-65)90-67(66(83)84)42-50(75)55(68-47(3)73)62(89-67)56(78)51(76)43-70/h12,14,16,18,38,40,48-53,55-65,70-72,74-76,78-82H,4-11,13,15,17,19-37,39,41-46H2,1-3H3,(H,68,73)(H,69,77)(H,83,84)/b14-12-,18-16-,40-38+ |
| InChIKey |
QUHJUWYJSKGRQM-ZJMAXUPXNA-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.CCCCCCCCCCCCCCCCC\C=C\C(O)%20.CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
