| SpectraBase Spectrum ID |
6wXzGeMDJYt |
| Name |
HexCer 35:3;3O/19:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1005.820798768 u |
| Formula |
C60H111NO10 |
| InChI |
InChI=1S/C60H111NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-35-37-39-41-43-45-47-52(63)55(65)51(50-70-60-58(68)57(67)56(66)54(49-62)71-60)61-59(69)53(64)48-46-44-42-40-38-36-33-18-16-14-12-10-8-6-4-2/h28-29,32-34,36,39,41,51-58,60,62-68H,3-27,30-31,35,37-38,40,42-50H2,1-2H3,(H,61,69)/b29-28+,34-32+,36-33-,41-39+ |
| InChIKey |
IOKCYJJSNGKYDP-DLRPGHGTNA-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/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
