| SpectraBase Spectrum ID |
JngFLF5KfQ8 |
| Name |
HexCer 35:3;3O/21:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1033.852098897 u |
| Formula |
C62H115NO10 |
| InChI |
InChI=1S/C62H115NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-35-37-39-41-43-45-47-49-54(65)57(67)53(52-72-62-60(70)59(69)58(68)56(51-64)73-62)63-61(71)55(66)50-48-46-44-42-40-38-36-33-20-18-16-14-12-10-8-6-4-2/h29-30,34-36,38,41,43,53-60,62,64-70H,3-28,31-33,37,39-40,42,44-52H2,1-2H3,(H,63,71)/b30-29+,35-34+,38-36-,43-41+ |
| InChIKey |
APJKZFJNTXXZNI-ADLBAXBGNA-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 |
CCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
