| SpectraBase Spectrum ID |
67qWKp6hSPQ |
| Name |
GM3 17:0;2O/22:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1220.775758613 u |
| Formula |
C62H112N2O21 |
| InChI |
InChI=1S/C62H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-36-49(72)64-43(44(69)35-33-31-29-27-25-17-15-13-11-9-7-5-2)41-80-59-54(76)53(75)56(48(40-67)82-59)83-60-55(77)58(52(74)47(39-66)81-60)85-62(61(78)79)37-45(70)50(63-42(3)68)57(84-62)51(73)46(71)38-65/h12,14,16,18,43-48,50-60,65-67,69-71,73-77H,4-11,13,15,17,19-41H2,1-3H3,(H,63,68)(H,64,72)(H,78,79)/b14-12-,18-16- |
| InChIKey |
LWSOITREHHXJTQ-LLNQCXAONA-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.CCCCCCCCCCCCCCC(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 |
