| SpectraBase Spectrum ID |
1MNAPvNoirE |
| Name |
GM3 17:1;2O/16:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1134.666208163 u |
| Formula |
C56H98N2O21 |
| InChI |
InChI=1S/C56H98N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-43(66)58-37(38(63)29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-74-53-48(70)47(69)50(42(34-61)76-53)77-54-49(71)52(46(68)41(33-60)75-54)79-56(55(72)73)31-39(64)44(57-36(3)62)51(78-56)45(67)40(65)32-59/h18,20,24,26-27,29,37-42,44-54,59-61,63-65,67-71H,4-17,19,21-23,25,28,30-35H2,1-3H3,(H,57,62)(H,58,66)(H,72,73)/b20-18-,26-24-,29-27+ |
| InChIKey |
HMAFQKJATUWKEE-VMIBBBDBNA-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.CCCCCCCCCCCC\C=C\C(O)%20.CCCCCCCC/C=C\C/C=C\CCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
