| SpectraBase Spectrum ID |
3Fr2iNuVSd8 |
| Name |
GM3 31:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1106.634908034 u |
| Formula |
C54H94N2O21 |
| InChI |
InChI=1S/C54H94N2O21/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-41(64)56-35(36(61)27-25-23-21-19-15-13-11-9-7-5-2)33-72-51-46(68)45(67)48(40(32-59)74-51)75-52-47(69)50(44(66)39(31-58)73-52)77-54(53(70)71)29-37(62)42(55-34(3)60)49(76-54)43(65)38(63)30-57/h17-18,22,24-25,27,35-40,42-52,57-59,61-63,65-69H,4-16,19-21,23,26,28-33H2,1-3H3,(H,55,60)(H,56,64)(H,70,71)/b18-17-,24-22-,27-25+ |
| InChIKey |
ACPUBIZKBABALN-ODZUDZHYNA-N |
| Ion Polarity |
N |
| 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-H]- |
| 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.CCCCCCCCCC\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 |
