| SpectraBase Spectrum ID |
AlN5WyDog6S |
| Name |
GM3 24:0;2O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1262.822708807 u |
| Formula |
C65H118N2O21 |
| InChI |
InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-47(72)46(67-52(75)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h13,15,17,19,46-51,53-63,68-70,72-74,76-80H,4-12,14,16,18,20-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b15-13-,19-17- |
| InChIKey |
ZVTHPWMJEJPREP-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.CCCCCCCCCCCCCCCCCCCCCC(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 |
