| SpectraBase Spectrum ID |
JLgrpApGdv5 |
| Name |
GM3 26:0;2O/38:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1571.167010223 u |
| Formula |
C87H162N2O21 |
| InChI |
InChI=1S/C87H162N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-74(97)89-68(69(94)60-58-56-54-52-50-48-46-44-42-40-25-23-21-19-17-15-13-11-9-7-5-2)66-105-84-79(101)78(100)81(73(65-92)107-84)108-85-80(102)83(77(99)72(64-91)106-85)110-87(86(103)104)62-70(95)75(88-67(3)93)82(109-87)76(98)71(96)63-90/h27-28,30-31,68-73,75-85,90-92,94-96,98-102H,4-26,29,32-66H2,1-3H3,(H,88,93)(H,89,97)(H,103,104)/b28-27-,31-30- |
| InChIKey |
QVCHEUPFZMLEKU-FZKIADCJNA-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.CCCCCCCCCCCCCCCCCCCCCCCC(O)%20.CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
