| SpectraBase Spectrum ID |
BPTrfbyI33h |
| Name |
GM3 22:0;2O/25:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1336.932259257 u |
| Formula |
C70H132N2O21 |
| InChI |
InChI=1S/C70H132N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-42-44-57(80)72-51(52(77)43-41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-5-2)49-88-67-62(84)61(83)64(56(48-75)90-67)91-68-63(85)66(60(82)55(47-74)89-68)93-70(69(86)87)45-53(78)58(71-50(3)76)65(92-70)59(81)54(79)46-73/h51-56,58-68,73-75,77-79,81-85H,4-49H2,1-3H3,(H,71,76)(H,72,80)(H,86,87) |
| InChIKey |
WQHGMXSMXPVJJA-UHFFFAOYNA-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.CCCCCCCCCCCCCCCCCCCC(O)%20.CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
