| SpectraBase Spectrum ID |
8TGz7lKOplP |
| Name |
GM3 30:0;2O/36:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1599.198310352 u |
| Formula |
C89H166N2O21 |
| InChI |
InChI=1S/C89H166N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-76(99)91-70(71(96)62-60-58-56-54-52-50-48-46-44-42-40-38-29-27-25-23-21-19-17-15-13-11-9-7-5-2)68-107-86-81(103)80(102)83(75(67-94)109-86)110-87-82(104)85(79(101)74(66-93)108-87)112-89(88(105)106)64-72(97)77(90-69(3)95)84(111-89)78(100)73(98)65-92/h24,26,30-31,70-75,77-87,92-94,96-98,100-104H,4-23,25,27-29,32-68H2,1-3H3,(H,90,95)(H,91,99)(H,105,106)/b26-24-,31-30- |
| InChIKey |
CCPPBTDBUXBODK-MBWFYTTPNA-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.CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)%20.CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
