| SpectraBase Spectrum ID |
KoZLmhzLXKz |
| Name |
HexCer 55:4;3O(FA 14:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1214.039899670 u |
| Formula |
C75H139NO10 |
| InChI |
InChI=1S/C75H139NO10/c1-3-5-7-9-11-13-42-47-51-55-59-63-71(80)84-64-60-56-52-48-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-32-34-36-38-40-43-46-50-54-58-62-70(79)76-67(66-85-75-74(83)73(82)72(81)69(65-77)86-75)68(78)61-57-53-49-45-14-12-10-8-6-4-2/h14-15,17,21,23,45,57,61,67-69,72-75,77-78,81-83H,3-13,16,18-20,22,24-44,46-56,58-60,62-66H2,1-2H3,(H,76,79)/b17-15-,23-21-,45-14+,61-57+ |
| InChIKey |
NQVBGJWANKSPSZ-OPWSDCQYNA-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 |
CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
