| SpectraBase Spectrum ID |
5pVc7BEru5P |
| Name |
GM3 29:1;2O/22:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1386.947909322 u |
| Formula |
C74H134N2O21 |
| InChI |
InChI=1S/C74H134N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-31-33-35-37-39-41-43-45-47-56(81)55(76-61(84)48-46-44-42-40-38-36-34-32-29-23-21-19-17-15-13-11-9-7-5-2)53-92-71-66(88)65(87)68(60(52-79)94-71)95-72-67(89)70(64(86)59(51-78)93-72)97-74(73(90)91)49-57(82)62(75-54(3)80)69(96-74)63(85)58(83)50-77/h13,15,17,19,45,47,55-60,62-72,77-79,81-83,85-89H,4-12,14,16,18,20-44,46,48-53H2,1-3H3,(H,75,80)(H,76,84)(H,90,91)/b15-13-,19-17-,47-45+ |
| InChIKey |
ZWJOTIRSFWGSLJ-ATVYZCOLNA-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.CCCCCCCCCCCCCCCCCCCCCCCC\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 |
