| SpectraBase Spectrum ID |
6JHH9Rar1gz |
| Name |
HexCer 45:5;3O(FA 17:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1109.883399026 u |
| Formula |
C68H119NO10 |
| InChI |
InChI=1S/C68H119NO10/c1-3-5-7-9-11-13-15-16-33-36-40-44-48-52-56-64(73)77-57-53-49-45-41-37-34-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-35-39-43-47-51-55-63(72)69-60(59-78-68-67(76)66(75)65(74)62(58-70)79-68)61(71)54-50-46-42-38-14-12-10-8-6-4-2/h6,8-9,11,14-18,21,23,38,50,54,60-62,65-68,70-71,74-76H,3-5,7,10,12-13,19-20,22,24-37,39-49,51-53,55-59H2,1-2H3,(H,69,72)/b8-6+,11-9-,16-15-,18-17-,23-21-,38-14+,54-50+ |
| InChIKey |
JQIOGVKRPGLIFY-KOXHKQRDNA-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+HCOO]- |
| SMILES |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
