| SpectraBase Spectrum ID |
4DyprwjOX35 |
| Name |
HexCer 35:0;3O/22:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1051.899049090 u |
| Formula |
C63H121NO10 |
| InChI |
InChI=1S/C63H121NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-55(66)58(68)54(53-73-63-61(71)60(70)59(69)57(52-65)74-63)64-62(72)56(67)51-49-47-45-43-41-39-37-34-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,54-61,63,65-71H,3-11,13,15,17,19-53H2,1-2H3,(H,64,72)/b14-12-,18-16- |
| InChIKey |
IOIJHVVIYYAVRP-LLNQCXAONA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
