| SpectraBase Spectrum ID |
Li4VAwHNnjg |
| Name |
GM3 29:1;2O/16:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1302.854008935 u |
| Formula |
C68H122N2O21 |
| InChI |
InChI=1S/C68H122N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-50(75)49(70-55(78)42-40-38-36-34-32-29-17-15-13-11-9-7-5-2)47-86-65-60(82)59(81)62(54(46-73)88-65)89-66-61(83)64(58(80)53(45-72)87-66)91-68(67(84)85)43-51(76)56(69-48(3)74)63(90-68)57(79)52(77)44-71/h29,32,36,38-39,41,49-54,56-66,71-73,75-77,79-83H,4-28,30-31,33-35,37,40,42-47H2,1-3H3,(H,69,74)(H,70,78)(H,84,85)/b32-29-,38-36-,41-39+ |
| InChIKey |
DVIBYMREZIFWOA-XAUPELDSNA-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.CCCCCCCCCCCCCCCCCCCCCCCC\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 |
