| SpectraBase Spectrum ID |
BFFeJ0ihLjn |
| Name |
HexCer 20:3;2O/40:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1055.909219852 u |
| Formula |
C66H121NO8 |
| InChI |
InChI=1S/C66H121NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-18-16-14-12-10-8-6-4-2/h15-18,20-21,45,47,53,55,59-61,63-66,68-69,71-73H,3-14,19,22-44,46,48-52,54,56-58H2,1-2H3,(H,67,70)/b17-15-,18-16+,21-20-,47-45+,55-53+ |
| InChIKey |
HRYHEXDVIRHJHQ-NABKGFBENA-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+H]+ |
| SMILES |
CCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
