| SpectraBase Spectrum ID |
H9xBtdbv1qi |
| Name |
GM3 23:1;2O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1246.791408678 u |
| Formula |
C64H114N2O21 |
| InChI |
InChI=1S/C64H114N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-37-46(71)45(66-51(74)38-36-34-32-30-28-26-23-19-17-15-13-11-9-7-5-2)43-82-61-56(78)55(77)58(50(42-69)84-61)85-62-57(79)60(54(76)49(41-68)83-62)87-64(63(80)81)39-47(72)52(65-44(3)70)59(86-64)53(75)48(73)40-67/h13,15,17,19,35,37,45-50,52-62,67-69,71-73,75-79H,4-12,14,16,18,20-34,36,38-43H2,1-3H3,(H,65,70)(H,66,74)(H,80,81)/b15-13-,19-17-,37-35+ |
| InChIKey |
XZAUVBVFQXWBRA-KJZRXGFSNA-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.CCCCCCCCCCCCCCCCCC\C=C\C(O)%20.CCCCC/C=C\C=C/CCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
