| SpectraBase Spectrum ID |
BukkUE1ZadQ |
| Name |
GM3 28:1;2O/22:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1372.932259257 u |
| Formula |
C73H132N2O21 |
| InChI |
InChI=1S/C73H132N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-46-55(80)54(75-60(83)47-45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-5-2)52-91-70-65(87)64(86)67(59(51-78)93-70)94-71-66(88)69(63(85)58(50-77)92-71)96-73(72(89)90)48-56(81)61(74-53(3)79)68(95-73)62(84)57(82)49-76/h13,15,17,19,44,46,54-59,61-71,76-78,80-82,84-88H,4-12,14,16,18,20-43,45,47-52H2,1-3H3,(H,74,79)(H,75,83)(H,89,90)/b15-13-,19-17-,46-44+ |
| InChIKey |
HVFJDVLPZWKTSB-XBTGYOGMNA-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.CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)%20.CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
