| SpectraBase Spectrum ID |
6XYKualBWAD |
| Name |
GM3 16:1;2O/12:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1068.619257969 u |
| Formula |
C51H92N2O21 |
| InChI |
InChI=1S/C51H92N2O21/c1-4-6-8-10-12-14-15-17-18-20-22-24-33(58)32(53-38(61)25-23-21-19-16-13-11-9-7-5-2)30-69-48-43(65)42(64)45(37(29-56)71-48)72-49-44(66)47(41(63)36(28-55)70-49)74-51(50(67)68)26-34(59)39(52-31(3)57)46(73-51)40(62)35(60)27-54/h22,24,32-37,39-49,54-56,58-60,62-66H,4-21,23,25-30H2,1-3H3,(H,52,57)(H,53,61)(H,67,68)/b24-22+ |
| InChIKey |
RGHCKOLUUGLJAQ-ZNTNEXAZNA-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.CCCCCCCCCCC\C=C\C(O)%20.CCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
