| SpectraBase Spectrum ID |
JLgpKJUqjOx |
| Name |
GM3 27:1;2O/36:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1559.167010223 u |
| Formula |
C86H162N2O21 |
| InChI |
InChI=1S/C86H162N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-73(96)88-67(68(93)59-57-55-53-51-49-47-45-43-41-39-27-25-23-21-19-17-15-13-11-9-7-5-2)65-104-83-78(100)77(99)80(72(64-91)106-83)107-84-79(101)82(76(98)71(63-90)105-84)109-86(85(102)103)61-69(94)74(87-66(3)92)81(108-86)75(97)70(95)62-89/h57,59,67-72,74-84,89-91,93-95,97-101H,4-56,58,60-65H2,1-3H3,(H,87,92)(H,88,96)(H,102,103)/b59-57+ |
| InChIKey |
XIWROWAMXTYQDH-XYXIPEAENA-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\C=C\C(O)%20.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
