| SpectraBase Spectrum ID |
5PbE7ULvWTV |
| Name |
GM3 30:1;2O/16:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1316.869659000 u |
| Formula |
C69H124N2O21 |
| InChI |
InChI=1S/C69H124N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-51(76)50(71-56(79)43-41-39-37-35-33-30-17-15-13-11-9-7-5-2)48-87-66-61(83)60(82)63(55(47-74)89-66)90-67-62(84)65(59(81)54(46-73)88-67)92-69(68(85)86)44-52(77)57(70-49(3)75)64(91-69)58(80)53(78)45-72/h30,33,37,39-40,42,50-55,57-67,72-74,76-78,80-84H,4-29,31-32,34-36,38,41,43-48H2,1-3H3,(H,70,75)(H,71,79)(H,85,86)/b33-30-,39-37-,42-40+ |
| InChIKey |
NTFCXTSIBPSDBX-BFOSJYJENA-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.CCCCCCCCCCCCCCCCCCCCCCCCC\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 |
