| SpectraBase Spectrum ID |
7ZuuJmwPVQc |
| Name |
Cer 17:0;2O/22:6;(3OH)(FA 21:4) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
913.752325287 u |
| Formula |
C60H99NO5 |
| InChI |
InChI=1S/C60H99NO5/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-60(65)66-56(51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2)54-59(64)61-57(55-62)58(63)52-49-46-43-40-37-24-21-18-15-12-9-6-3/h8,11,16-17,19-20,22,25-29,31-34,39,42,48,51,56-58,62-63H,4-7,9-10,12-15,18,21,23-24,30,35-38,40-41,43-47,49-50,52-55H2,1-3H3,(H,61,64)/b11-8-,19-16+,20-17-,25-22+,28-26-,29-27+,33-31+,34-32-,42-39-,51-48- |
| InChIKey |
FBGCHMKUJWMOFT-GQSMXIBHNA-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)C(CO)NC(=O)CC(OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CCCCC)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
