| SpectraBase Spectrum ID |
6aMzgxAJ5Yv |
| Name |
HexCer 35:0;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
957.799669401 u |
| Formula |
C59H107NO8 |
| InChI |
InChI=1S/C59H107NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-53(62)52(51-67-59-58(66)57(65)56(64)54(50-61)68-59)60-55(63)49-47-45-43-41-39-37-34-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,34,39,41,45,47,52-54,56-59,61-62,64-66H,3-5,7,9-11,13,15-17,19-33,35-38,40,42-44,46,48-51H2,1-2H3,(H,60,63)/b8-6-,14-12-,34-18-,41-39-,47-45- |
| InChIKey |
BVYXDNNIYCSPBZ-ZFKVHLBINA-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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
