| SpectraBase Spectrum ID |
9TJpQQjTiTb |
| Name |
GM3 30:1;2O/29:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1501.088759901 u |
| Formula |
C82H152N2O21 |
| InChI |
InChI=1S/C82H152N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-69(92)84-63(64(89)55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)61-100-79-74(96)73(95)76(68(60-87)102-79)103-80-75(97)78(72(94)67(59-86)101-80)105-82(81(98)99)57-65(90)70(83-62(3)88)77(104-82)71(93)66(91)58-85/h30,32,53,55,63-68,70-80,85-87,89-91,93-97H,4-29,31,33-52,54,56-61H2,1-3H3,(H,83,88)(H,84,92)(H,98,99)/b32-30-,55-53+ |
| InChIKey |
QMAABVYFRQKIOP-WERCTRPTNA-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.CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)%20.CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
