| SpectraBase Spectrum ID |
GXWqXArIU4e |
| Name |
GM3 30:0;2O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1346.916609193 u |
| Formula |
C71H130N2O21 |
| InChI |
InChI=1S/C71H130N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-53(78)52(73-58(81)45-43-41-39-37-35-33-30-19-17-15-13-11-9-7-5-2)50-89-68-63(85)62(84)65(57(49-76)91-68)92-69-64(86)67(61(83)56(48-75)90-69)94-71(70(87)88)46-54(79)59(72-51(3)77)66(93-71)60(82)55(80)47-74/h13,15,17,19,52-57,59-69,74-76,78-80,82-86H,4-12,14,16,18,20-50H2,1-3H3,(H,72,77)(H,73,81)(H,87,88)/b15-13-,19-17- |
| InChIKey |
TZWUBZSIIUHYDI-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/CCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
