| SpectraBase Spectrum ID |
ExIohnJeLMP |
| Name |
GM3 25:0;2O/33:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1491.104409966 u |
| Formula |
C81H154N2O21 |
| InChI |
InChI=1S/C81H154N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-68(91)83-62(63(88)54-52-50-48-46-44-42-40-38-36-25-23-21-19-17-15-13-11-9-7-5-2)60-99-78-73(95)72(94)75(67(59-86)101-78)102-79-74(96)77(71(93)66(58-85)100-79)104-81(80(97)98)56-64(89)69(82-61(3)87)76(103-81)70(92)65(90)57-84/h62-67,69-79,84-86,88-90,92-96H,4-60H2,1-3H3,(H,82,87)(H,83,91)(H,97,98) |
| InChIKey |
HDGZDFIFXHDGNM-UHFFFAOYNA-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.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
