| SpectraBase Spectrum ID |
GZWbbYgFded |
| Name |
GM3 27:1;2O/22:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1358.916609193 u |
| Formula |
C72H130N2O21 |
| InChI |
InChI=1S/C72H130N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-43-45-54(79)53(74-59(82)46-44-42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-5-2)51-90-69-64(86)63(85)66(58(50-77)92-69)93-70-65(87)68(62(84)57(49-76)91-70)95-72(71(88)89)47-55(80)60(73-52(3)78)67(94-72)61(83)56(81)48-75/h13,15,17,19,43,45,53-58,60-70,75-77,79-81,83-87H,4-12,14,16,18,20-42,44,46-51H2,1-3H3,(H,73,78)(H,74,82)(H,88,89)/b15-13-,19-17-,45-43+ |
| InChIKey |
IHUKZQSEJYSQNM-GDXACFLCNA-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\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 |
