| SpectraBase Spectrum ID |
2xXBkWkTBYj |
| Name |
HexCer 21:3;2O/42:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1113.951084664 u |
| Formula |
C69H127NO9 |
| InChI |
InChI=1S/C69H127NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-63(73)68(77)70-61(60-78-69-67(76)66(75)65(74)64(59-71)79-69)62(72)57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2/h18,20,28-29,31-32,47,49,55,57,61-67,69,71-76H,3-17,19,21-27,30,33-46,48,50-54,56,58-60H2,1-2H3,(H,70,77)/b20-18+,29-28-,32-31-,49-47+,57-55+ |
| InChIKey |
BOBKYIQDRKGDAR-AOEHFWIWNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
