| SpectraBase Spectrum ID |
9gr7Ygb1lWd |
| Name |
GM3 24:0;2O/38:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1543.135710095 u |
| Formula |
C85H158N2O21 |
| InChI |
InChI=1S/C85H158N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-72(95)87-66(67(92)58-56-54-52-50-48-46-44-42-40-23-21-19-17-15-13-11-9-7-5-2)64-103-82-77(99)76(98)79(71(63-90)105-82)106-83-78(100)81(75(97)70(62-89)104-83)108-85(84(101)102)60-68(93)73(86-65(3)91)80(107-85)74(96)69(94)61-88/h26-27,29-30,66-71,73-83,88-90,92-94,96-100H,4-25,28,31-64H2,1-3H3,(H,86,91)(H,87,95)(H,101,102)/b27-26-,30-29- |
| InChIKey |
YUYXGRJSISFZQY-NQNSFFGQNA-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(O)%20.CCCCCCCCCCCCC/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 |
