| SpectraBase Spectrum ID |
9Xs9cLcDMQK |
| Name |
GM3 21:1;2O/40:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ganglioside GM3 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1529.120060030 u |
| Formula |
C84H156N2O21 |
| InChI |
InChI=1S/C84H156N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-71(94)86-65(66(91)57-55-53-51-49-47-45-43-21-19-17-15-13-11-9-7-5-2)63-102-81-76(98)75(97)78(70(62-89)104-81)105-82-77(99)80(74(96)69(61-88)103-82)107-84(83(100)101)59-67(92)72(85-64(3)90)79(106-84)73(95)68(93)60-87/h30-31,55,57,65-70,72-82,87-89,91-93,95-99H,4-29,32-54,56,58-63H2,1-3H3,(H,85,90)(H,86,94)(H,100,101)/b31-30-,57-55+ |
| InChIKey |
QCBCLYQWODCTAL-IMVPTXPXNA-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.CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)N%30 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
