| SpectraBase Spectrum ID |
6upqKvYyrXo |
| Name |
GM3 22:1;2O/16:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1204.744458485 u |
| Formula |
C61H108N2O21 |
| InChI |
InChI=1S/C61H108N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-43(68)42(63-48(71)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h22,25,29,31-32,34,42-47,49-59,64-66,68-70,72-76H,4-21,23-24,26-28,30,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b25-22-,31-29-,34-32+ |
| InChIKey |
HVVANXCDEIPRSA-XZYBJDKINA-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\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 |
