| SpectraBase Spectrum ID |
BHpPjcN9Y0t |
| Name |
HexCer 20:2;2O/41:5;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1097.883399026 u |
| Formula |
C67H119NO10 |
| InChI |
InChI=1S/C67H119NO10/c1-3-5-7-9-11-13-15-17-26-29-33-37-41-45-49-53-60(70)59(58-77-67-66(75)65(74)64(73)61(57-69)78-67)68-62(71)54-50-46-42-38-34-30-27-24-22-20-19-21-23-25-28-32-36-40-44-48-52-56-76-63(72)55-51-47-43-39-35-31-18-16-14-12-10-8-6-4-2/h10,12,16,18,32-33,36-37,44,48-49,53,59-61,64-67,69-70,73-75H,3-9,11,13-15,17,19-31,34-35,38-43,45-47,50-52,54-58H2,1-2H3,(H,68,71)/b12-10-,18-16-,36-32-,37-33+,48-44-,53-49+ |
| InChIKey |
XBZIDBJLMQLTDK-JCMDBBPWNA-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 |
CCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CCOC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
