| SpectraBase Spectrum ID |
9owX6pElcqA |
| Name |
GM3 19:1;2O/16:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1162.697508291 u |
| Formula |
C58H102N2O21 |
| InChI |
InChI=1S/C58H102N2O21/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-40(65)39(60-45(68)32-30-28-26-24-22-19-17-15-13-11-9-7-5-2)37-76-55-50(72)49(71)52(44(36-63)78-55)79-56-51(73)54(48(70)43(35-62)77-56)81-58(57(74)75)33-41(66)46(59-38(3)64)53(80-58)47(69)42(67)34-61/h19,22,26,28-29,31,39-44,46-56,61-63,65-67,69-73H,4-18,20-21,23-25,27,30,32-37H2,1-3H3,(H,59,64)(H,60,68)(H,74,75)/b22-19-,28-26-,31-29+ |
| InChIKey |
HUXICNIQWRPJQP-BMNMBMRGNA-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.CCCCCCCCCCCCCC\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 |
