| SpectraBase Spectrum ID |
5lo4u8ANRXu |
| Name |
GM3 24:0;2O/33:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1475.073109837 u |
| Formula |
C80H150N2O21 |
| InChI |
InChI=1S/C80H150N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-67(90)82-61(62(87)53-51-49-47-45-43-41-39-37-35-23-21-19-17-15-13-11-9-7-5-2)59-98-77-72(94)71(93)74(66(58-85)100-77)101-78-73(95)76(70(92)65(57-84)99-78)103-80(79(96)97)55-63(88)68(81-60(3)86)75(102-80)69(91)64(89)56-83/h27-28,61-66,68-78,83-85,87-89,91-95H,4-26,29-59H2,1-3H3,(H,81,86)(H,82,90)(H,96,97)/b28-27- |
| InChIKey |
VMHZMCGJAXBWBZ-DQSJHHFONA-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.CCCCCCCCCCCCCCCCCCCCCC(O)%20.CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
