| SpectraBase Spectrum ID |
E6ufNo8rM8s |
| Name |
HexCer 30:3;3O/14:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
865.664298124 u |
| Formula |
C50H91NO10 |
| InChI |
InChI=1S/C50H91NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-42(53)45(55)41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)51-49(59)43(54)38-36-34-32-29-14-12-10-8-6-4-2/h10,12,21-22,25-26,30-31,41-48,50,52-58H,3-9,11,13-20,23-24,27-29,32-40H2,1-2H3,(H,51,59)/b12-10-,22-21+,26-25+,31-30+ |
| InChIKey |
YOROAUYQIOIGQX-KVCVONFSNA-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 |
CCCCCCCCCCCCC\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/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
