| SpectraBase Spectrum ID |
6gRVbwQuvmH |
| Name |
HexCer 31:4;3O(FA 15:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
891.679948189 u |
| Formula |
C52H93NO10 |
| InChI |
InChI=1S/C52H93NO10/c1-3-5-7-9-11-13-15-20-24-28-32-36-40-48(57)61-41-37-33-29-25-21-18-16-17-19-23-27-31-35-39-47(56)53-44(43-62-52-51(60)50(59)49(58)46(42-54)63-52)45(55)38-34-30-26-22-14-12-10-8-6-4-2/h14,17,19,22,27,31,34,38,44-46,49-52,54-55,58-60H,3-13,15-16,18,20-21,23-26,28-30,32-33,35-37,39-43H2,1-2H3,(H,53,56)/b19-17-,22-14+,31-27-,38-34+ |
| InChIKey |
TZYKFCNGGAXGQO-MHGSEOESNA-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 |
CCCCCCCCCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=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 |
