| SpectraBase Spectrum ID |
GopQASu9a4c |
| Name |
GM3 30:0;2O/22:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1402.979209451 u |
| Formula |
C75H138N2O21 |
| InChI |
InChI=1S/C75H138N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-48-57(82)56(77-62(85)49-47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-5-2)54-93-72-67(89)66(88)69(61(53-80)95-72)96-73-68(90)71(65(87)60(52-79)94-73)98-75(74(91)92)50-58(83)63(76-55(3)81)70(97-75)64(86)59(84)51-78/h13,15,17,19,56-61,63-73,78-80,82-84,86-90H,4-12,14,16,18,20-54H2,1-3H3,(H,76,81)(H,77,85)(H,91,92)/b15-13-,19-17- |
| InChIKey |
YZWDWLINTZWYGN-JBXYUQJJNA-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.CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)%20.CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
