| SpectraBase Spectrum ID |
5n8ab3VzNBc |
| Name |
GM3 27:0;2O/29:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1463.073109837 u |
| Formula |
C79H150N2O21 |
| InChI |
InChI=1S/C79H150N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-66(89)81-60(61(86)52-50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-5-2)58-97-76-71(93)70(92)73(65(57-84)99-76)100-77-72(94)75(69(91)64(56-83)98-77)102-79(78(95)96)54-62(87)67(80-59(3)85)74(101-79)68(90)63(88)55-82/h60-65,67-77,82-84,86-88,90-94H,4-58H2,1-3H3,(H,80,85)(H,81,89)(H,95,96) |
| InChIKey |
KMVZLIFIUKYRQS-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.CCCCCCCCCCCCCCCCCCCCCCCCC(O)%20.CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
