| SpectraBase Spectrum ID |
IZwbNnCXKdI |
| Name |
HexCer 34:4;3O(FA 20:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
999.773848575 u |
| Formula |
C60H105NO10 |
| InChI |
InChI=1S/C60H105NO10/c1-3-5-7-9-11-13-14-15-16-18-22-25-28-32-36-40-44-48-56(65)69-49-45-41-37-33-29-26-23-20-17-19-21-24-27-31-35-39-43-47-55(64)61-52(53(63)46-42-38-34-30-12-10-8-6-4-2)51-70-60-59(68)58(67)57(66)54(50-62)71-60/h11-13,15-17,20,26,29-30,42,46,52-54,57-60,62-63,66-68H,3-10,14,18-19,21-25,27-28,31-41,43-45,47-51H2,1-2H3,(H,61,64)/b13-11-,16-15-,20-17-,29-26-,30-12+,46-42+ |
| InChIKey |
BYKKCDJWMPUQJK-VQHOZCBJNA-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 |
CCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
