| SpectraBase Spectrum ID |
KoBEZWfa8lc |
| Name |
GM3 21:1;2O/16:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1190.728808420 u |
| Formula |
C60H106N2O21 |
| InChI |
InChI=1S/C60H106N2O21/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-42(67)41(62-47(70)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2)39-78-57-52(74)51(73)54(46(38-65)80-57)81-58-53(75)56(50(72)45(37-64)79-58)83-60(59(76)77)35-43(68)48(61-40(3)66)55(82-60)49(71)44(69)36-63/h21,24,28,30-31,33,41-46,48-58,63-65,67-69,71-75H,4-20,22-23,25-27,29,32,34-39H2,1-3H3,(H,61,66)(H,62,70)(H,76,77)/b24-21-,30-28-,33-31+ |
| InChIKey |
ARICZDYSHZJMEX-UHXIDDOINA-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.CCCCCCCCCCCCCCCC\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 |
