| SpectraBase Spectrum ID |
DLPj1MkjZJJ |
| Name |
GM3 16:1;2O/18:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1148.681858227 u |
| Formula |
C57H100N2O21 |
| InChI |
InChI=1S/C57H100N2O21/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-44(67)59-38(39(64)30-28-26-24-22-20-15-13-11-9-7-5-2)36-75-54-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33-60/h12,14,16-17,28,30,38-43,45-55,60-62,64-66,68-72H,4-11,13,15,18-27,29,31-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/b14-12-,17-16-,30-28+ |
| InChIKey |
HJVOWOLPKOKLCD-QOHSFZNCNA-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.CCCCCCCCCCC\C=C\C(O)%20.CCCCC/C=C\C=C/CCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
