| SpectraBase Spectrum ID |
BtD8iLkzH4l |
| Name |
HexCer 30:4;3O(FA 14:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
861.632997995 u |
| Formula |
C50H87NO10 |
| InChI |
InChI=1S/C50H87NO10/c1-3-5-7-9-11-13-17-22-26-30-34-38-46(55)59-39-35-31-27-23-19-16-14-15-18-21-25-29-33-37-45(54)51-42(43(53)36-32-28-24-20-12-10-8-6-4-2)41-60-50-49(58)48(57)47(56)44(40-52)61-50/h9,11-12,15,18,20,25,29,32,36,42-44,47-50,52-53,56-58H,3-8,10,13-14,16-17,19,21-24,26-28,30-31,33-35,37-41H2,1-2H3,(H,51,54)/b11-9-,18-15-,20-12+,29-25-,36-32+ |
| InChIKey |
LJBZOOWRECLLIR-AJJXFMLHNA-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+CH3COO]- |
| SMILES |
CCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC\C=C/C\C=C/CCCCCCCCOC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
