| SpectraBase Spectrum ID |
1LIc8yFVTfh |
| Name |
GM3 19:0;2O/34:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1416.994859515 u |
| Formula |
C76H140N2O21 |
| InChI |
InChI=1S/C76H140N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-63(86)78-57(58(83)49-47-45-43-41-39-37-19-17-15-13-11-9-7-5-2)55-94-73-68(90)67(89)70(62(54-81)96-73)97-74-69(91)72(66(88)61(53-80)95-74)99-76(75(92)93)51-59(84)64(77-56(3)82)71(98-76)65(87)60(85)52-79/h22-23,25-26,57-62,64-74,79-81,83-85,87-91H,4-21,24,27-55H2,1-3H3,(H,77,82)(H,78,86)(H,92,93)/b23-22-,26-25- |
| InChIKey |
BOWDIQWWOANRNB-GKKPSEFHNA-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.CCCCCCCCCCCCCCCCC(O)%20.CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
